(3E)-3-(hydroxymethylidene)-2-methylcyclohexane-1-carbaldehyde

C9H14O2 — CID 58609438

IUPAC(3E)-3-(hydroxymethylidene)-2-methylcyclohexane-1-carbaldehyde
SMILESCC1/C(=C/O)CCCC1C=O
InChIInChI=1S/C9H14O2/c1-7-8(5-10)3-2-4-9(7)6-11/h5-8,11H,2-4H2,1H3/b9-6+
InChIKeyIPMWSEVBPHPMCM-RMKNXTFCSA-N
MW154.21 g/mol
LogP2.06
Rot. Bonds1

About (3E)-3-(hydroxymethylidene)-2-methylcyclohexane-1-carbaldehyde

(3E)-3-(hydroxymethylidene)-2-methylcyclohexane-1-carbaldehyde (PubChem CID 58609438) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (3E)-3-(hydroxymethylidene)-2-methylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name(3E)-3-(hydroxymethylidene)-2-methylcyclohexane-1-carbaldehyde
PubChem CID58609438
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(3E)-3-(hydroxymethylidene)-2-methylcyclohexane-1-carbaldehyde
SMILESCC1/C(=C/O)CCCC1C=O
InChIInChI=1S/C9H14O2/c1-7-8(5-10)3-2-4-9(7)6-11/h5-8,11H,2-4H2,1H3/b9-6+
InChIKeyIPMWSEVBPHPMCM-RMKNXTFCSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(hydroxymethylidene)-2-methylcyclohexane-1-carbaldehyde?
The IUPAC name of (3E)-3-(hydroxymethylidene)-2-methylcyclohexane-1-carbaldehyde (CID 58609438) is (3E)-3-(hydroxymethylidene)-2-methylcyclohexane-1-carbaldehyde.
What is the SMILES notation for (3E)-3-(hydroxymethylidene)-2-methylcyclohexane-1-carbaldehyde?
The canonical SMILES for (3E)-3-(hydroxymethylidene)-2-methylcyclohexane-1-carbaldehyde is CC1/C(=C/O)CCCC1C=O.
What is the InChIKey of (3E)-3-(hydroxymethylidene)-2-methylcyclohexane-1-carbaldehyde?
The InChIKey is IPMWSEVBPHPMCM-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H14O2/c1-7-8(5-10)3-2-4-9(7)6-11/h5-8,11H,2-4H2,1H3/b9-6+.
What are the key properties of (3E)-3-(hydroxymethylidene)-2-methylcyclohexane-1-carbaldehyde?
(3E)-3-(hydroxymethylidene)-2-methylcyclohexane-1-carbaldehyde has a molecular weight of 154.21 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(hydroxymethylidene)-2-methylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 58609438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).