3-(12-hydroxydodecyl)-2-methylcyclohex-2-ene-1-carbaldehyde

C20H36O2 — CID 174552203

IUPAC3-(12-hydroxydodecyl)-2-methylcyclohex-2-ene-1-carbaldehyde
SMILESCC1=C(CCCCCCCCCCCCO)CCCC1C=O
InChIInChI=1S/C20H36O2/c1-18-19(14-12-15-20(18)17-22)13-10-8-6-4-2-3-5-7-9-11-16-21/h17,20-21H,2-16H2,1H3
InChIKeyJIDSYSOPJFAJOY-UHFFFAOYSA-N
MW308.51 g/mol
LogP5.59
Rot. Bonds13

About 3-(12-hydroxydodecyl)-2-methylcyclohex-2-ene-1-carbaldehyde

3-(12-hydroxydodecyl)-2-methylcyclohex-2-ene-1-carbaldehyde (PubChem CID 174552203) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 3-(12-hydroxydodecyl)-2-methylcyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name3-(12-hydroxydodecyl)-2-methylcyclohex-2-ene-1-carbaldehyde
PubChem CID174552203
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name3-(12-hydroxydodecyl)-2-methylcyclohex-2-ene-1-carbaldehyde
SMILESCC1=C(CCCCCCCCCCCCO)CCCC1C=O
InChIInChI=1S/C20H36O2/c1-18-19(14-12-15-20(18)17-22)13-10-8-6-4-2-3-5-7-9-11-16-21/h17,20-21H,2-16H2,1H3
InChIKeyJIDSYSOPJFAJOY-UHFFFAOYSA-N
XLogP5.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.59
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-(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)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
CID 174537712
3-(11-hydroxyundecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
CID 174552184
1,2-dihexylcyclohexene
CID 19795043
2-bromo-3-butylcyclopent-2-ene-1-carbaldehyde
CID 174498633
2-methylcyclohex-2-ene-1-carbaldehyde
CID 15178761
2-[3-(3,4-dihydroxy-5-methoxypyrrolidin-2-yl)-3-hydroxypropyl]-3-(4-hydroxybutyl)cyclohex-2-en-1-one
CID 163002420
1-(5-hydroxypentyl)piperidine-3-carbaldehyde
CID 62654377
ethane;formamide;heptane-1,7-diol
CID 176682059
7-cyclopentylideneheptan-1-ol
CID 126684282

Frequently Asked Questions

What is the IUPAC name of 3-(12-hydroxydodecyl)-2-methylcyclohex-2-ene-1-carbaldehyde?
The IUPAC name of 3-(12-hydroxydodecyl)-2-methylcyclohex-2-ene-1-carbaldehyde (CID 174552203) is 3-(12-hydroxydodecyl)-2-methylcyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for 3-(12-hydroxydodecyl)-2-methylcyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for 3-(12-hydroxydodecyl)-2-methylcyclohex-2-ene-1-carbaldehyde is CC1=C(CCCCCCCCCCCCO)CCCC1C=O.
What is the InChIKey of 3-(12-hydroxydodecyl)-2-methylcyclohex-2-ene-1-carbaldehyde?
The InChIKey is JIDSYSOPJFAJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-18-19(14-12-15-20(18)17-22)13-10-8-6-4-2-3-5-7-9-11-16-21/h17,20-21H,2-16H2,1H3.
What are the key properties of 3-(12-hydroxydodecyl)-2-methylcyclohex-2-ene-1-carbaldehyde?
3-(12-hydroxydodecyl)-2-methylcyclohex-2-ene-1-carbaldehyde has a molecular weight of 308.51 g/mol, XLogP of 5.59, 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-methylcyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 174552203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).