(2E,5E,7S)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,5-diene-1,7-diol

C20H34O2 — CID 163055306

IUPAC(2E,5E,7S)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,5-diene-1,7-diol
SMILESC=C1CCCC(C)(C)[C@@H]1CC[C@](C)(O)/C=C/C/C(C)=C/CO
InChIInChI=1S/C20H34O2/c1-16(11-15-21)8-6-13-20(5,22)14-10-18-17(2)9-7-12-19(18,3)4/h6,11,13,18,21-22H,2,7-10,12,14-15H2,1,3-5H3/b13-6+,16-11+/t18-,20-/m1/s1
InChIKeyIFYHZMXZXXZREG-GAZUINRMSA-N
MW306.49 g/mol
LogP4.78
Rot. Bonds7

About (2E,5E,7S)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,5-diene-1,7-diol

(2E,5E,7S)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,5-diene-1,7-diol (PubChem CID 163055306) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (2E,5E,7S)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,5-diene-1,7-diol.

Molecular Properties

Compound Name(2E,5E,7S)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,5-diene-1,7-diol
PubChem CID163055306
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(2E,5E,7S)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,5-diene-1,7-diol
SMILESC=C1CCCC(C)(C)[C@@H]1CC[C@](C)(O)/C=C/C/C(C)=C/CO
InChIInChI=1S/C20H34O2/c1-16(11-15-21)8-6-13-20(5,22)14-10-18-17(2)9-7-12-19(18,3)4/h6,11,13,18,21-22H,2,7-10,12,14-15H2,1,3-5H3/b13-6+,16-11+/t18-,20-/m1/s1
InChIKeyIFYHZMXZXXZREG-GAZUINRMSA-N
XLogP4.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,5E,7S)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,5-diene-1,7-diol?
The IUPAC name of (2E,5E,7S)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,5-diene-1,7-diol (CID 163055306) is (2E,5E,7S)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,5-diene-1,7-diol.
What is the SMILES notation for (2E,5E,7S)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,5-diene-1,7-diol?
The canonical SMILES for (2E,5E,7S)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,5-diene-1,7-diol is C=C1CCCC(C)(C)[C@@H]1CC[C@](C)(O)/C=C/C/C(C)=C/CO.
What is the InChIKey of (2E,5E,7S)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,5-diene-1,7-diol?
The InChIKey is IFYHZMXZXXZREG-GAZUINRMSA-N. The full InChI is InChI=1S/C20H34O2/c1-16(11-15-21)8-6-13-20(5,22)14-10-18-17(2)9-7-12-19(18,3)4/h6,11,13,18,21-22H,2,7-10,12,14-15H2,1,3-5H3/b13-6+,16-11+/t18-,20-/m1/s1.
What are the key properties of (2E,5E,7S)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,5-diene-1,7-diol?
(2E,5E,7S)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,5-diene-1,7-diol has a molecular weight of 306.49 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E,7S)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,5-diene-1,7-diol is sourced from PubChem (CID 163055306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).