2-[(E)-2-[3-(6,6-dimethylheptyl)phenyl]pent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(3S,5R)-2,5-dimethyloct-1-en-7-yn-3-yl]oxy-tri(propan-2-yl)silane;trans-(1S,3Z,5R)-3-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]hex-2-enylidene]-5-methyl-2-methylidenecyclohexan-1-ol

C73H121BO5Si — CID 157359660

IUPAC2-[(E)-2-[3-(6,6-dimethylheptyl)phenyl]pent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(3S,5R)-2,5-dimethyloct-1-en-7-yn-3-yl]oxy-tri(propan-2-yl)silane;trans-(1S,3Z,5R)-3-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]hex-2-enylidene]-5-methyl-2-methylidenecyclohexan-1-ol
SMILESC#CC[C@@H](C)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C(=C)C.C=C1/C(=C\C=C(/CCC)c2cccc(CCCCCC(C)(C)O)c2)C[C@@H](C)C[C@@H]1O.CCC/C(=C\B1OC(C)(C)C(C)(C)O1)c1cccc(CCCCCC(C)(C)C)c1
InChIInChI=1S/C28H42O2.C26H43BO2.C19H36OSi/c1-6-11-24(15-16-25-18-21(2)19-27(29)22(25)3)26-14-10-13-23(20-26)12-8-7-9-17-28(4,5)30;1-9-14-23(20-27-28-25(5,6)26(7,8)29-27)22-17-13-16-21(19-22)15-11-10-12-18-24(2,3)4;1-11-12-18(10)13-19(14(2)3)20-21(15(4)5,16(6)7)17(8)9/h10,13-16,20-21,27,29-30H,3,6-9,11-12,17-19H2,1-2,4-5H3;13,16-17,19-20H,9-12,14-15,18H2,1-8H3;1,15-19H,2,12-13H2,3-10H3/b24-15+,25-16-;23-20+;/t21-,27+;;18-,19+/m1.1/s1
InChIKeyBIMIOKUKVVHDHN-MCOLPGJOSA-N
MW1117.66 g/mol
LogP20.84
Rot. Bonds28

About 2-[(E)-2-[3-(6,6-dimethylheptyl)phenyl]pent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(3S,5R)-2,5-dimethyloct-1-en-7-yn-3-yl]oxy-tri(propan-2-yl)silane;trans-(1S,3Z,5R)-3-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]hex-2-enylidene]-5-methyl-2-methylidenecyclohexan-1-ol

2-[(E)-2-[3-(6,6-dimethylheptyl)phenyl]pent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(3S,5R)-2,5-dimethyloct-1-en-7-yn-3-yl]oxy-tri(propan-2-yl)silane;trans-(1S,3Z,5R)-3-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]hex-2-enylidene]-5-methyl-2-methylidenecyclohexan-1-ol (PubChem CID 157359660) has the molecular formula C73H121BO5Si and a molecular weight of 1117.66 g/mol. Its IUPAC name is 2-[(E)-2-[3-(6,6-dimethylheptyl)phenyl]pent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(3S,5R)-2,5-dimethyloct-1-en-7-yn-3-yl]oxy-tri(propan-2-yl)silane;trans-(1S,3Z,5R)-3-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]hex-2-enylidene]-5-methyl-2-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Name2-[(E)-2-[3-(6,6-dimethylheptyl)phenyl]pent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(3S,5R)-2,5-dimethyloct-1-en-7-yn-3-yl]oxy-tri(propan-2-yl)silane;trans-(1S,3Z,5R)-3-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]hex-2-enylidene]-5-methyl-2-methylidenecyclohexan-1-ol
PubChem CID157359660
Molecular FormulaC73H121BO5Si
Molecular Weight1117.66 g/mol
Exact Mass1116.91
IUPAC Name2-[(E)-2-[3-(6,6-dimethylheptyl)phenyl]pent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(3S,5R)-2,5-dimethyloct-1-en-7-yn-3-yl]oxy-tri(propan-2-yl)silane;trans-(1S,3Z,5R)-3-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]hex-2-enylidene]-5-methyl-2-methylidenecyclohexan-1-ol
SMILESC#CC[C@@H](C)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C(=C)C.C=C1/C(=C\C=C(/CCC)c2cccc(CCCCCC(C)(C)O)c2)C[C@@H](C)C[C@@H]1O.CCC/C(=C\B1OC(C)(C)C(C)(C)O1)c1cccc(CCCCCC(C)(C)C)c1
InChIInChI=1S/C28H42O2.C26H43BO2.C19H36OSi/c1-6-11-24(15-16-25-18-21(2)19-27(29)22(25)3)26-14-10-13-23(20-26)12-8-7-9-17-28(4,5)30;1-9-14-23(20-27-28-25(5,6)26(7,8)29-27)22-17-13-16-21(19-22)15-11-10-12-18-24(2,3)4;1-11-12-18(10)13-19(14(2)3)20-21(15(4)5,16(6)7)17(8)9/h10,13-16,20-21,27,29-30H,3,6-9,11-12,17-19H2,1-2,4-5H3;13,16-17,19-20H,9-12,14-15,18H2,1-8H3;1,15-19H,2,12-13H2,3-10H3/b24-15+,25-16-;23-20+;/t21-,27+;;18-,19+/m1.1/s1
InChIKeyBIMIOKUKVVHDHN-MCOLPGJOSA-N
XLogP20.84
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.66
LogP ≤ 520.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(E)-2-[3-(6,6-dimethylheptyl)phenyl]pent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(3S,5R)-2,5-dimethyloct-1-en-7-yn-3-yl]oxy-tri(propan-2-yl)silane;trans-(1S,3Z,5R)-3-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]hex-2-enylidene]-5-methyl-2-methylidenecyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-(6,6-dimethylheptyl)phenyl]pent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(3S,5R)-2,5-dimethyloct-1-en-7-yn-3-yl]oxy-tri(propan-2-yl)silane;trans-(1S,3Z,5R)-3-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]hex-2-enylidene]-5-methyl-2-methylidenecyclohexan-1-ol?
The IUPAC name of 2-[(E)-2-[3-(6,6-dimethylheptyl)phenyl]pent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(3S,5R)-2,5-dimethyloct-1-en-7-yn-3-yl]oxy-tri(propan-2-yl)silane;trans-(1S,3Z,5R)-3-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]hex-2-enylidene]-5-methyl-2-methylidenecyclohexan-1-ol (CID 157359660) is 2-[(E)-2-[3-(6,6-dimethylheptyl)phenyl]pent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(3S,5R)-2,5-dimethyloct-1-en-7-yn-3-yl]oxy-tri(propan-2-yl)silane;trans-(1S,3Z,5R)-3-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]hex-2-enylidene]-5-methyl-2-methylidenecyclohexan-1-ol.
What is the SMILES notation for 2-[(E)-2-[3-(6,6-dimethylheptyl)phenyl]pent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(3S,5R)-2,5-dimethyloct-1-en-7-yn-3-yl]oxy-tri(propan-2-yl)silane;trans-(1S,3Z,5R)-3-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]hex-2-enylidene]-5-methyl-2-methylidenecyclohexan-1-ol?
The canonical SMILES for 2-[(E)-2-[3-(6,6-dimethylheptyl)phenyl]pent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(3S,5R)-2,5-dimethyloct-1-en-7-yn-3-yl]oxy-tri(propan-2-yl)silane;trans-(1S,3Z,5R)-3-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]hex-2-enylidene]-5-methyl-2-methylidenecyclohexan-1-ol is C#CC[C@@H](C)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C(=C)C.C=C1/C(=C\C=C(/CCC)c2cccc(CCCCCC(C)(C)O)c2)C[C@@H](C)C[C@@H]1O.CCC/C(=C\B1OC(C)(C)C(C)(C)O1)c1cccc(CCCCCC(C)(C)C)c1.
What is the InChIKey of 2-[(E)-2-[3-(6,6-dimethylheptyl)phenyl]pent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(3S,5R)-2,5-dimethyloct-1-en-7-yn-3-yl]oxy-tri(propan-2-yl)silane;trans-(1S,3Z,5R)-3-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]hex-2-enylidene]-5-methyl-2-methylidenecyclohexan-1-ol?
The InChIKey is BIMIOKUKVVHDHN-MCOLPGJOSA-N. The full InChI is InChI=1S/C28H42O2.C26H43BO2.C19H36OSi/c1-6-11-24(15-16-25-18-21(2)19-27(29)22(25)3)26-14-10-13-23(20-26)12-8-7-9-17-28(4,5)30;1-9-14-23(20-27-28-25(5,6)26(7,8)29-27)22-17-13-16-21(19-22)15-11-10-12-18-24(2,3)4;1-11-12-18(10)13-19(14(2)3)20-21(15(4)5,16(6)7)17(8)9/h10,13-16,20-21,27,29-30H,3,6-9,11-12,17-19H2,1-2,4-5H3;13,16-17,19-20H,9-12,14-15,18H2,1-8H3;1,15-19H,2,12-13H2,3-10H3/b24-15+,25-16-;23-20+;/t21-,27+;;18-,19+/m1.1/s1.
What are the key properties of 2-[(E)-2-[3-(6,6-dimethylheptyl)phenyl]pent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(3S,5R)-2,5-dimethyloct-1-en-7-yn-3-yl]oxy-tri(propan-2-yl)silane;trans-(1S,3Z,5R)-3-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]hex-2-enylidene]-5-methyl-2-methylidenecyclohexan-1-ol?
2-[(E)-2-[3-(6,6-dimethylheptyl)phenyl]pent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(3S,5R)-2,5-dimethyloct-1-en-7-yn-3-yl]oxy-tri(propan-2-yl)silane;trans-(1S,3Z,5R)-3-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]hex-2-enylidene]-5-methyl-2-methylidenecyclohexan-1-ol has a molecular weight of 1117.66 g/mol, XLogP of 20.84, 28 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-(6,6-dimethylheptyl)phenyl]pent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[(3S,5R)-2,5-dimethyloct-1-en-7-yn-3-yl]oxy-tri(propan-2-yl)silane;trans-(1S,3Z,5R)-3-[(E)-3-[3-(6-hydroxy-6-methylheptyl)phenyl]hex-2-enylidene]-5-methyl-2-methylidenecyclohexan-1-ol is sourced from PubChem (CID 157359660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).