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

C9H12O2 — CID 58606979

IUPAC(3E)-3-(hydroxymethylidene)-2-methylcyclohexene-1-carbaldehyde
SMILESCC1=C(C=O)CCC/C1=C\O
InChIInChI=1S/C9H12O2/c1-7-8(5-10)3-2-4-9(7)6-11/h5-6,10H,2-4H2,1H3/b8-5+
InChIKeyVLAUPVVFWZELNP-VMPITWQZSA-N
MW152.19 g/mol
LogP2.13
Rot. Bonds1

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

(3E)-3-(hydroxymethylidene)-2-methylcyclohexene-1-carbaldehyde (PubChem CID 58606979) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (3E)-3-(hydroxymethylidene)-2-methylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(3E)-3-(hydroxymethylidene)-2-methylcyclohexene-1-carbaldehyde
PubChem CID58606979
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(3E)-3-(hydroxymethylidene)-2-methylcyclohexene-1-carbaldehyde
SMILESCC1=C(C=O)CCC/C1=C\O
InChIInChI=1S/C9H12O2/c1-7-8(5-10)3-2-4-9(7)6-11/h5-6,10H,2-4H2,1H3/b8-5+
InChIKeyVLAUPVVFWZELNP-VMPITWQZSA-N
XLogP2.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 52.13
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-methylcyclohexene-1-carbaldehyde?
The IUPAC name of (3E)-3-(hydroxymethylidene)-2-methylcyclohexene-1-carbaldehyde (CID 58606979) is (3E)-3-(hydroxymethylidene)-2-methylcyclohexene-1-carbaldehyde.
What is the SMILES notation for (3E)-3-(hydroxymethylidene)-2-methylcyclohexene-1-carbaldehyde?
The canonical SMILES for (3E)-3-(hydroxymethylidene)-2-methylcyclohexene-1-carbaldehyde is CC1=C(C=O)CCC/C1=C\O.
What is the InChIKey of (3E)-3-(hydroxymethylidene)-2-methylcyclohexene-1-carbaldehyde?
The InChIKey is VLAUPVVFWZELNP-VMPITWQZSA-N. The full InChI is InChI=1S/C9H12O2/c1-7-8(5-10)3-2-4-9(7)6-11/h5-6,10H,2-4H2,1H3/b8-5+.
What are the key properties of (3E)-3-(hydroxymethylidene)-2-methylcyclohexene-1-carbaldehyde?
(3E)-3-(hydroxymethylidene)-2-methylcyclohexene-1-carbaldehyde has a molecular weight of 152.19 g/mol, XLogP of 2.13, 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-methylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 58606979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).