1-(hydroxymethyl)-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-ol

C14H24O2 — CID 5371280

IUPAC1-(hydroxymethyl)-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-ol
SMILESC=C(C)/C=C/C1C(C)(C)CCCC1(O)CO
InChIInChI=1S/C14H24O2/c1-11(2)6-7-12-13(3,4)8-5-9-14(12,16)10-15/h6-7,12,15-16H,1,5,8-10H2,2-4H3/b7-6+
InChIKeyQPVYRMFKHHDMTP-VOTSOKGWSA-N
MW224.34 g/mol
LogP2.67
Rot. Bonds3

About 1-(hydroxymethyl)-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-ol

1-(hydroxymethyl)-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-ol (PubChem CID 5371280) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 1-(hydroxymethyl)-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-(hydroxymethyl)-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-ol
PubChem CID5371280
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name1-(hydroxymethyl)-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-ol
SMILESC=C(C)/C=C/C1C(C)(C)CCCC1(O)CO
InChIInChI=1S/C14H24O2/c1-11(2)6-7-12-13(3,4)8-5-9-14(12,16)10-15/h6-7,12,15-16H,1,5,8-10H2,2-4H3/b7-6+
InChIKeyQPVYRMFKHHDMTP-VOTSOKGWSA-N
XLogP2.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-ol?
The IUPAC name of 1-(hydroxymethyl)-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-ol (CID 5371280) is 1-(hydroxymethyl)-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-ol.
What is the SMILES notation for 1-(hydroxymethyl)-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-ol?
The canonical SMILES for 1-(hydroxymethyl)-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-ol is C=C(C)/C=C/C1C(C)(C)CCCC1(O)CO.
What is the InChIKey of 1-(hydroxymethyl)-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-ol?
The InChIKey is QPVYRMFKHHDMTP-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H24O2/c1-11(2)6-7-12-13(3,4)8-5-9-14(12,16)10-15/h6-7,12,15-16H,1,5,8-10H2,2-4H3/b7-6+.
What are the key properties of 1-(hydroxymethyl)-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-ol?
1-(hydroxymethyl)-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-ol has a molecular weight of 224.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-ol is sourced from PubChem (CID 5371280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).