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

C21H38O2 — CID 174537712

IUPAC3-(12-hydroxydodecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
SMILESCC1(C)CCC(C=O)C=C1CCCCCCCCCCCCO
InChIInChI=1S/C21H38O2/c1-21(2)15-14-19(18-23)17-20(21)13-11-9-7-5-3-4-6-8-10-12-16-22/h17-19,22H,3-16H2,1-2H3
InChIKeyKPVNKKZEERRDAW-UHFFFAOYSA-N
MW322.53 g/mol
LogP5.83
Rot. Bonds13

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

3-(12-hydroxydodecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde (PubChem CID 174537712) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is 3-(12-hydroxydodecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name3-(12-hydroxydodecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
PubChem CID174537712
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name3-(12-hydroxydodecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
SMILESCC1(C)CCC(C=O)C=C1CCCCCCCCCCCCO
InChIInChI=1S/C21H38O2/c1-21(2)15-14-19(18-23)17-20(21)13-11-9-7-5-3-4-6-8-10-12-16-22/h17-19,22H,3-16H2,1-2H3
InChIKeyKPVNKKZEERRDAW-UHFFFAOYSA-N
XLogP5.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 55.83
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'}

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Related Compounds

3-(11-hydroxyundecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
CID 174552184
3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde
CID 174552180
3-(12-hydroxydodecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde
CID 174537939
3-(10-hydroxydecyl)-4-methylcyclohex-2-ene-1-carbaldehyde
CID 174552199
3-(12-hydroxydodecyl)-2-methylcyclohex-2-ene-1-carbaldehyde
CID 174552203
5-[[5-hydroxypentyl(methyl)amino]methyl]-2,2-dimethylcyclopentan-1-one
CID 107204487
3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde
CID 79857887
3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 15948928
3-(hydroxymethyl)-5,5-dimethylcyclohex-2-ene-1-carbaldehyde
CID 174516452
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
4-[(1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]butan-1-ol
CID 68573273

Frequently Asked Questions

What is the IUPAC name of 3-(12-hydroxydodecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde?
The IUPAC name of 3-(12-hydroxydodecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde (CID 174537712) is 3-(12-hydroxydodecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for 3-(12-hydroxydodecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for 3-(12-hydroxydodecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde is CC1(C)CCC(C=O)C=C1CCCCCCCCCCCCO.
What is the InChIKey of 3-(12-hydroxydodecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde?
The InChIKey is KPVNKKZEERRDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2/c1-21(2)15-14-19(18-23)17-20(21)13-11-9-7-5-3-4-6-8-10-12-16-22/h17-19,22H,3-16H2,1-2H3.
What are the key properties of 3-(12-hydroxydodecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde?
3-(12-hydroxydodecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde has a molecular weight of 322.53 g/mol, XLogP of 5.83, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-hydroxydodecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 174537712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).