2,3-dimethoxy-5-methylidenecyclohexan-1-ol

C9H16O3 — CID 90756389

IUPAC2,3-dimethoxy-5-methylidenecyclohexan-1-ol
SMILESC=C1CC(O)C(OC)C(OC)C1
InChIInChI=1S/C9H16O3/c1-6-4-7(10)9(12-3)8(5-6)11-2/h7-10H,1,4-5H2,2-3H3
InChIKeyCBUGLJWSALMEQQ-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.73
Rot. Bonds2

About 2,3-dimethoxy-5-methylidenecyclohexan-1-ol

2,3-dimethoxy-5-methylidenecyclohexan-1-ol (PubChem CID 90756389) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Name2,3-dimethoxy-5-methylidenecyclohexan-1-ol
PubChem CID90756389
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2,3-dimethoxy-5-methylidenecyclohexan-1-ol
SMILESC=C1CC(O)C(OC)C(OC)C1
InChIInChI=1S/C9H16O3/c1-6-4-7(10)9(12-3)8(5-6)11-2/h7-10H,1,4-5H2,2-3H3
InChIKeyCBUGLJWSALMEQQ-UHFFFAOYSA-N
XLogP0.73
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Methylidenecyclohexane-1,2,3-triol
CID 57232780
(2R,3S)-3-methoxy-5-methylhex-5-ene-1,2-diol
CID 58797968
3-Methoxy-5-methylhex-5-ene-1,2-diol
CID 72427243
(3S)-3-methoxy-5-methylhex-5-ene-1,2-diol
CID 89241818
2-Methoxy-5-methylidenecyclohexan-1-ol
CID 91214870
2-Methoxy-4-methylidenecyclohexan-1-ol
CID 91255829
1,2,3-Trimethoxy-5-methylidenecyclohexane
CID 91345450
2-Ethoxy-4-methylidenecyclohexan-1-ol
CID 91497531
(2S,3R)-2-methoxy-5-methylhex-5-ene-1,3-diol
CID 132553989

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-methylidenecyclohexan-1-ol?
The IUPAC name of 2,3-dimethoxy-5-methylidenecyclohexan-1-ol (CID 90756389) is 2,3-dimethoxy-5-methylidenecyclohexan-1-ol.
What is the SMILES notation for 2,3-dimethoxy-5-methylidenecyclohexan-1-ol?
The canonical SMILES for 2,3-dimethoxy-5-methylidenecyclohexan-1-ol is C=C1CC(O)C(OC)C(OC)C1.
What is the InChIKey of 2,3-dimethoxy-5-methylidenecyclohexan-1-ol?
The InChIKey is CBUGLJWSALMEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-6-4-7(10)9(12-3)8(5-6)11-2/h7-10H,1,4-5H2,2-3H3.
What are the key properties of 2,3-dimethoxy-5-methylidenecyclohexan-1-ol?
2,3-dimethoxy-5-methylidenecyclohexan-1-ol has a molecular weight of 172.22 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-methylidenecyclohexan-1-ol is sourced from PubChem (CID 90756389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).