3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde

C24H44O2 — CID 174552180

IUPAC3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde
SMILESCC1=C(CCCCCCCCCCCCCCO)C(C)(C)CCC1C=O
InChIInChI=1S/C24H44O2/c1-21-22(20-26)17-18-24(2,3)23(21)16-14-12-10-8-6-4-5-7-9-11-13-15-19-25/h20,22,25H,4-19H2,1-3H3
InChIKeyQCCLXKVBZLKCDR-UHFFFAOYSA-N
MW364.61 g/mol
LogP7.00
Rot. Bonds15

About 3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde

3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde (PubChem CID 174552180) has the molecular formula C24H44O2 and a molecular weight of 364.61 g/mol. Its IUPAC name is 3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde
PubChem CID174552180
Molecular FormulaC24H44O2
Molecular Weight364.61 g/mol
Exact Mass364.33
IUPAC Name3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde
SMILESCC1=C(CCCCCCCCCCCCCCO)C(C)(C)CCC1C=O
InChIInChI=1S/C24H44O2/c1-21-22(20-26)17-18-24(2,3)23(21)16-14-12-10-8-6-4-5-7-9-11-13-15-19-25/h20,22,25H,4-19H2,1-3H3
InChIKeyQCCLXKVBZLKCDR-UHFFFAOYSA-N
XLogP7.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.61
LogP ≤ 57.00
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-(12-hydroxydodecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde
CID 174537939
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-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde?
The IUPAC name of 3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde (CID 174552180) is 3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for 3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for 3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde is CC1=C(CCCCCCCCCCCCCCO)C(C)(C)CCC1C=O.
What is the InChIKey of 3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde?
The InChIKey is QCCLXKVBZLKCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O2/c1-21-22(20-26)17-18-24(2,3)23(21)16-14-12-10-8-6-4-5-7-9-11-13-15-19-25/h20,22,25H,4-19H2,1-3H3.
What are the key properties of 3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde?
3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde has a molecular weight of 364.61 g/mol, XLogP of 7.00, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 174552180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).