bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] benzene-1,2-dicarboxylate

C38H50O4 — CID 118707515

IUPACbis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] benzene-1,2-dicarboxylate
SMILESC=C[C@]1(C)CC[C@@H](C(=C)COC(=O)c2ccccc2C(=O)OCC(=C)[C@@H]2CC[C@@](C)(C=C)[C@H](C(=C)C)C2)C[C@H]1C(=C)C
InChIInChI=1S/C38H50O4/c1-11-37(9)19-17-29(21-33(37)25(3)4)27(7)23-41-35(39)31-15-13-14-16-32(31)36(40)42-24-28(8)30-18-20-38(10,12-2)34(22-30)26(5)6/h11-16,29-30,33-34H,1-3,5,7-8,17-24H2,4,6,9-10H3/t29-,30-,33+,34+,37-,38-/m1/s1
InChIKeyGWBPBEZOLRLLGT-HPRYOGBXSA-N
MW570.81 g/mol
LogP9.48
Rot. Bonds12

About bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] benzene-1,2-dicarboxylate

bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] benzene-1,2-dicarboxylate (PubChem CID 118707515) has the molecular formula C38H50O4 and a molecular weight of 570.81 g/mol. Its IUPAC name is bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] benzene-1,2-dicarboxylate
PubChem CID118707515
Molecular FormulaC38H50O4
Molecular Weight570.81 g/mol
Exact Mass570.37
IUPAC Namebis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] benzene-1,2-dicarboxylate
SMILESC=C[C@]1(C)CC[C@@H](C(=C)COC(=O)c2ccccc2C(=O)OCC(=C)[C@@H]2CC[C@@](C)(C=C)[C@H](C(=C)C)C2)C[C@H]1C(=C)C
InChIInChI=1S/C38H50O4/c1-11-37(9)19-17-29(21-33(37)25(3)4)27(7)23-41-35(39)31-15-13-14-16-32(31)36(40)42-24-28(8)30-18-20-38(10,12-2)34(22-30)26(5)6/h11-16,29-30,33-34H,1-3,5,7-8,17-24H2,4,6,9-10H3/t29-,30-,33+,34+,37-,38-/m1/s1
InChIKeyGWBPBEZOLRLLGT-HPRYOGBXSA-N
XLogP9.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.81
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl 2-chlorobenzoate
CID 86581307
2-amino-N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]-N-hydroxybenzamide
CID 170189392
2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-chlorobenzoate
CID 86581309
2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl 3-fluorobenzoate
CID 86581306
(1S,2S,4R)-1-ethenyl-4-[3-(2-methoxyethoxy)prop-1-en-2-yl]-1-methyl-2-prop-1-en-2-ylcyclohexane
CID 44571138
(1R,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
CID 641756
1-ethenyl-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)-2-prop-1-en-2-ylcyclohexane
CID 163061333
6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylhepta-3,6-dien-2-ol
CID 75220676
N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]-N-hydroxy-4-(trifluoromethyl)benzamide
CID 170189389
N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclohexanamine
CID 44570709
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 4-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]benzoate
CID 170222012
(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)methyl 2-methylpropanoate
CID 3019880

Frequently Asked Questions

What is the IUPAC name of bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] benzene-1,2-dicarboxylate (CID 118707515) is bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] benzene-1,2-dicarboxylate is C=C[C@]1(C)CC[C@@H](C(=C)COC(=O)c2ccccc2C(=O)OCC(=C)[C@@H]2CC[C@@](C)(C=C)[C@H](C(=C)C)C2)C[C@H]1C(=C)C.
What is the InChIKey of bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] benzene-1,2-dicarboxylate?
The InChIKey is GWBPBEZOLRLLGT-HPRYOGBXSA-N. The full InChI is InChI=1S/C38H50O4/c1-11-37(9)19-17-29(21-33(37)25(3)4)27(7)23-41-35(39)31-15-13-14-16-32(31)36(40)42-24-28(8)30-18-20-38(10,12-2)34(22-30)26(5)6/h11-16,29-30,33-34H,1-3,5,7-8,17-24H2,4,6,9-10H3/t29-,30-,33+,34+,37-,38-/m1/s1.
What are the key properties of bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] benzene-1,2-dicarboxylate?
bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] benzene-1,2-dicarboxylate has a molecular weight of 570.81 g/mol, XLogP of 9.48, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 118707515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).