4-[6-(2,4-dimethylcyclohexyl)hexyl]cyclohexane-1-carbaldehyde

C21H38O — CID 88959788

IUPAC4-[6-(2,4-dimethylcyclohexyl)hexyl]cyclohexane-1-carbaldehyde
SMILESCC1CCC(CCCCCCC2CCC(C=O)CC2)C(C)C1
InChIInChI=1S/C21H38O/c1-17-9-14-21(18(2)15-17)8-6-4-3-5-7-19-10-12-20(16-22)13-11-19/h16-21H,3-15H2,1-2H3
InChIKeyXVKFJGZBMGGHTK-UHFFFAOYSA-N
MW306.53 g/mol
LogP6.40
Rot. Bonds8

About 4-[6-(2,4-dimethylcyclohexyl)hexyl]cyclohexane-1-carbaldehyde

4-[6-(2,4-dimethylcyclohexyl)hexyl]cyclohexane-1-carbaldehyde (PubChem CID 88959788) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is 4-[6-(2,4-dimethylcyclohexyl)hexyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-(2,4-dimethylcyclohexyl)hexyl]cyclohexane-1-carbaldehyde
PubChem CID88959788
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Name4-[6-(2,4-dimethylcyclohexyl)hexyl]cyclohexane-1-carbaldehyde
SMILESCC1CCC(CCCCCCC2CCC(C=O)CC2)C(C)C1
InChIInChI=1S/C21H38O/c1-17-9-14-21(18(2)15-17)8-6-4-3-5-7-19-10-12-20(16-22)13-11-19/h16-21H,3-15H2,1-2H3
InChIKeyXVKFJGZBMGGHTK-UHFFFAOYSA-N
XLogP6.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.53
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[9-(3,4-dimethylcyclohexyl)nonyl]cyclohexane-1-carbaldehyde
CID 88959924
4-[10-(3,4-dimethylcyclohexyl)decyl]cyclohexane-1-carbaldehyde
CID 88959947
4-[8-(3-propylcyclohexyl)octyl]cyclohexane-1-carbaldehyde
CID 88960037
4-[(4-pentylcyclohexyl)methyl]cyclohexane-1-carbaldehyde
CID 20633982
4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carbaldehyde
CID 88960002
1-(3-cyclopropylpropyl)-2-methylcyclobutane
CID 123311649
2-[4-[(1S,2R,4S)-2,4-dimethylcyclohexyl]butylamino]ethanethiol
CID 97107617
6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde
CID 20810937
(3S)-3-methylcyclopentane-1-carbaldehyde
CID 59953230
2-(2,4-dimethylcyclohexyl)acetic acid
CID 64774330
4-[4-(4-propylphenyl)butyl]cyclohexane-1-carbaldehyde
CID 54105713
4-[2-(2,3-dimethylcyclohexyl)ethyl]cyclohexane-1-carbaldehyde
CID 88959864

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,4-dimethylcyclohexyl)hexyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[6-(2,4-dimethylcyclohexyl)hexyl]cyclohexane-1-carbaldehyde (CID 88959788) is 4-[6-(2,4-dimethylcyclohexyl)hexyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[6-(2,4-dimethylcyclohexyl)hexyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[6-(2,4-dimethylcyclohexyl)hexyl]cyclohexane-1-carbaldehyde is CC1CCC(CCCCCCC2CCC(C=O)CC2)C(C)C1.
What is the InChIKey of 4-[6-(2,4-dimethylcyclohexyl)hexyl]cyclohexane-1-carbaldehyde?
The InChIKey is XVKFJGZBMGGHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O/c1-17-9-14-21(18(2)15-17)8-6-4-3-5-7-19-10-12-20(16-22)13-11-19/h16-21H,3-15H2,1-2H3.
What are the key properties of 4-[6-(2,4-dimethylcyclohexyl)hexyl]cyclohexane-1-carbaldehyde?
4-[6-(2,4-dimethylcyclohexyl)hexyl]cyclohexane-1-carbaldehyde has a molecular weight of 306.53 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,4-dimethylcyclohexyl)hexyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 88959788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).