2-[7-(3-methylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde

C21H38O — CID 88959726

IUPAC2-[7-(3-methylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde
SMILESCC1CCCC(CCCCCCCC2CCCCC2C=O)C1
InChIInChI=1S/C21H38O/c1-18-10-9-12-19(16-18)11-5-3-2-4-6-13-20-14-7-8-15-21(20)17-22/h17-21H,2-16H2,1H3
InChIKeyBMDKNMSEZWXQMJ-UHFFFAOYSA-N
MW306.53 g/mol
LogP6.55
Rot. Bonds9

About 2-[7-(3-methylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde

2-[7-(3-methylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde (PubChem CID 88959726) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is 2-[7-(3-methylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name2-[7-(3-methylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde
PubChem CID88959726
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Name2-[7-(3-methylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde
SMILESCC1CCCC(CCCCCCCC2CCCCC2C=O)C1
InChIInChI=1S/C21H38O/c1-18-10-9-12-19(16-18)11-5-3-2-4-6-13-20-14-7-8-15-21(20)17-22/h17-21H,2-16H2,1H3
InChIKeyBMDKNMSEZWXQMJ-UHFFFAOYSA-N
XLogP6.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.53
LogP ≤ 56.55
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

2-[3-(3,5-dimethylcyclohexyl)propyl]cyclohexane-1-carbaldehyde
CID 88959696
2-[7-(2,6-dimethylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde
CID 88960006
1-methyl-3-octadecylcyclohexane
CID 175465709
trans-(1R,2R)-2-butylcyclopentane-1-carbaldehyde
CID 131854449
1-methyl-3-octylcyclohexane
CID 54298070
2-[3-(2,6-dimethylcyclohexyl)propyl]cyclohexane-1-carbaldehyde
CID 88959857
3-[8-(3,5-dimethylcyclohexyl)octyl]cyclohexane-1-carbaldehyde
CID 88960047
1-hexyl-3,9-dimethylcyclononadecane
CID 59972329
1,3-dipentylcyclohexane;methane;1-methyl-3-nonylcyclohexane;molecular hydrogen
CID 158750937
2-[(4-methylcyclohexyl)methyl]cyclohexane-1-carbaldehyde
CID 88959727
2-[4-[(1R,3R)-3-methylcyclohexyl]butylamino]ethanethiol
CID 99867871
3-pentylcyclohexane-1,2-dicarbaldehyde
CID 91238755

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3-methylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 2-[7-(3-methylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde (CID 88959726) is 2-[7-(3-methylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 2-[7-(3-methylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 2-[7-(3-methylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde is CC1CCCC(CCCCCCCC2CCCCC2C=O)C1.
What is the InChIKey of 2-[7-(3-methylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde?
The InChIKey is BMDKNMSEZWXQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O/c1-18-10-9-12-19(16-18)11-5-3-2-4-6-13-20-14-7-8-15-21(20)17-22/h17-21H,2-16H2,1H3.
What are the key properties of 2-[7-(3-methylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde?
2-[7-(3-methylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde has a molecular weight of 306.53 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3-methylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 88959726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).