(1S,4R)-4-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-ol

C15H24O2 — CID 129320428

IUPAC(1S,4R)-4-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-ol
SMILESCC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C\CO
InChIInChI=1S/C15H24O2/c1-11(7-8-16)5-6-14-12(2)9-13(17)10-15(14,3)4/h5-7,9,13-14,16-17H,8,10H2,1-4H3/b6-5+,11-7-/t13-,14+/m1/s1
InChIKeyONQIEZIIEVPSQJ-IVLWJBKXSA-N
MW236.35 g/mol
LogP2.83
Rot. Bonds3

About (1S,4R)-4-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-ol

(1S,4R)-4-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-ol (PubChem CID 129320428) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1S,4R)-4-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,4R)-4-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-ol
PubChem CID129320428
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1S,4R)-4-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-ol
SMILESCC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C\CO
InChIInChI=1S/C15H24O2/c1-11(7-8-16)5-6-14-12(2)9-13(17)10-15(14,3)4/h5-7,9,13-14,16-17H,8,10H2,1-4H3/b6-5+,11-7-/t13-,14+/m1/s1
InChIKeyONQIEZIIEVPSQJ-IVLWJBKXSA-N
XLogP2.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-ol?
The IUPAC name of (1S,4R)-4-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-ol (CID 129320428) is (1S,4R)-4-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-ol.
What is the SMILES notation for (1S,4R)-4-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-ol?
The canonical SMILES for (1S,4R)-4-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-ol is CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C\CO.
What is the InChIKey of (1S,4R)-4-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-ol?
The InChIKey is ONQIEZIIEVPSQJ-IVLWJBKXSA-N. The full InChI is InChI=1S/C15H24O2/c1-11(7-8-16)5-6-14-12(2)9-13(17)10-15(14,3)4/h5-7,9,13-14,16-17H,8,10H2,1-4H3/b6-5+,11-7-/t13-,14+/m1/s1.
What are the key properties of (1S,4R)-4-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-ol?
(1S,4R)-4-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-ol has a molecular weight of 236.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 129320428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).