3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyloct-6-en-1-yn-3-ol

C22H34O — CID 101201505

IUPAC3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyloct-6-en-1-yn-3-ol
SMILESC#CC(O)(CCC=C(C)C)CC[C@@]1(C)C(C=C)=CC[C@@H]1C(C)C
InChIInChI=1S/C22H34O/c1-8-19-12-13-20(18(5)6)21(19,7)15-16-22(23,9-2)14-10-11-17(3)4/h2,8,11-12,18,20,23H,1,10,13-16H2,3-7H3/t20-,21+,22?/m1/s1
InChIKeyXCPCVHSPVSSWEV-LKXRKSRJSA-N
MW314.51 g/mol
LogP5.67
Rot. Bonds8

About 3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyloct-6-en-1-yn-3-ol

3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyloct-6-en-1-yn-3-ol (PubChem CID 101201505) has the molecular formula C22H34O and a molecular weight of 314.51 g/mol. Its IUPAC name is 3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyloct-6-en-1-yn-3-ol.

Molecular Properties

Compound Name3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyloct-6-en-1-yn-3-ol
PubChem CID101201505
Molecular FormulaC22H34O
Molecular Weight314.51 g/mol
Exact Mass314.26
IUPAC Name3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyloct-6-en-1-yn-3-ol
SMILESC#CC(O)(CCC=C(C)C)CC[C@@]1(C)C(C=C)=CC[C@@H]1C(C)C
InChIInChI=1S/C22H34O/c1-8-19-12-13-20(18(5)6)21(19,7)15-16-22(23,9-2)14-10-11-17(3)4/h2,8,11-12,18,20,23H,1,10,13-16H2,3-7H3/t20-,21+,22?/m1/s1
InChIKeyXCPCVHSPVSSWEV-LKXRKSRJSA-N
XLogP5.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyloct-6-en-1-yn-3-ol?
The IUPAC name of 3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyloct-6-en-1-yn-3-ol (CID 101201505) is 3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyloct-6-en-1-yn-3-ol.
What is the SMILES notation for 3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyloct-6-en-1-yn-3-ol?
The canonical SMILES for 3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyloct-6-en-1-yn-3-ol is C#CC(O)(CCC=C(C)C)CC[C@@]1(C)C(C=C)=CC[C@@H]1C(C)C.
What is the InChIKey of 3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyloct-6-en-1-yn-3-ol?
The InChIKey is XCPCVHSPVSSWEV-LKXRKSRJSA-N. The full InChI is InChI=1S/C22H34O/c1-8-19-12-13-20(18(5)6)21(19,7)15-16-22(23,9-2)14-10-11-17(3)4/h2,8,11-12,18,20,23H,1,10,13-16H2,3-7H3/t20-,21+,22?/m1/s1.
What are the key properties of 3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyloct-6-en-1-yn-3-ol?
3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyloct-6-en-1-yn-3-ol has a molecular weight of 314.51 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R,5R)-2-ethenyl-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethyl]-7-methyloct-6-en-1-yn-3-ol is sourced from PubChem (CID 101201505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).