3-(12-hydroxydodecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde

C22H40O2 — CID 174537939

IUPAC3-(12-hydroxydodecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde
SMILESCC1=C(CCCCCCCCCCCCO)C(C)(C)CCC1C=O
InChIInChI=1S/C22H40O2/c1-19-20(18-24)15-16-22(2,3)21(19)14-12-10-8-6-4-5-7-9-11-13-17-23/h18,20,23H,4-17H2,1-3H3
InChIKeyQPORZSZUNNWDMC-UHFFFAOYSA-N
MW336.56 g/mol
LogP6.22
Rot. Bonds13

About 3-(12-hydroxydodecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde

3-(12-hydroxydodecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde (PubChem CID 174537939) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is 3-(12-hydroxydodecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name3-(12-hydroxydodecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde
PubChem CID174537939
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name3-(12-hydroxydodecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde
SMILESCC1=C(CCCCCCCCCCCCO)C(C)(C)CCC1C=O
InChIInChI=1S/C22H40O2/c1-19-20(18-24)15-16-22(2,3)21(19)14-12-10-8-6-4-5-7-9-11-13-17-23/h18,20,23H,4-17H2,1-3H3
InChIKeyQPORZSZUNNWDMC-UHFFFAOYSA-N
XLogP6.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(12-hydroxydodecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde
CID 174552180
3-(12-hydroxydodecyl)-2-methylcyclohex-2-ene-1-carbaldehyde
CID 174552203
3-(12-hydroxydodecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
CID 174537712
3-(11-hydroxyundecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
CID 174552184
3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 15948928
3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclopent-2-en-1-one
CID 162724302
3-(12-hydroxydodecyl)-2,4,4-trimethylcyclopent-2-en-1-one
CID 162724276
3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde
CID 79857887
3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde
CID 23330256
3-(3-hydroxypropyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 156666492
3-(10-hydroxydecyl)-4-methylcyclohex-2-ene-1-carbaldehyde
CID 174552199
5-[[5-hydroxypentyl(methyl)amino]methyl]-2,2-dimethylcyclopentan-1-one
CID 107204487

Frequently Asked Questions

What is the IUPAC name of 3-(12-hydroxydodecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde?
The IUPAC name of 3-(12-hydroxydodecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde (CID 174537939) is 3-(12-hydroxydodecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for 3-(12-hydroxydodecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for 3-(12-hydroxydodecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde is CC1=C(CCCCCCCCCCCCO)C(C)(C)CCC1C=O.
What is the InChIKey of 3-(12-hydroxydodecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde?
The InChIKey is QPORZSZUNNWDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O2/c1-19-20(18-24)15-16-22(2,3)21(19)14-12-10-8-6-4-5-7-9-11-13-17-23/h18,20,23H,4-17H2,1-3H3.
What are the key properties of 3-(12-hydroxydodecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde?
3-(12-hydroxydodecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde has a molecular weight of 336.56 g/mol, XLogP of 6.22, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-hydroxydodecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 174537939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).