2-[3-(4-hydroxy-4-methylpentyl)-2,2-dimethylcyclohexyl]acetaldehyde

C16H30O2 — CID 20577982

IUPAC2-[3-(4-hydroxy-4-methylpentyl)-2,2-dimethylcyclohexyl]acetaldehyde
SMILESCC(C)(O)CCCC1CCCC(CC=O)C1(C)C
InChIInChI=1S/C16H30O2/c1-15(2,18)11-6-9-13-7-5-8-14(10-12-17)16(13,3)4/h12-14,18H,5-11H2,1-4H3
InChIKeyMKSXKUUJSCVMQS-UHFFFAOYSA-N
MW254.41 g/mol
LogP3.96
Rot. Bonds6

About 2-[3-(4-hydroxy-4-methylpentyl)-2,2-dimethylcyclohexyl]acetaldehyde

2-[3-(4-hydroxy-4-methylpentyl)-2,2-dimethylcyclohexyl]acetaldehyde (PubChem CID 20577982) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 2-[3-(4-hydroxy-4-methylpentyl)-2,2-dimethylcyclohexyl]acetaldehyde.

Molecular Properties

Compound Name2-[3-(4-hydroxy-4-methylpentyl)-2,2-dimethylcyclohexyl]acetaldehyde
PubChem CID20577982
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name2-[3-(4-hydroxy-4-methylpentyl)-2,2-dimethylcyclohexyl]acetaldehyde
SMILESCC(C)(O)CCCC1CCCC(CC=O)C1(C)C
InChIInChI=1S/C16H30O2/c1-15(2,18)11-6-9-13-7-5-8-14(10-12-17)16(13,3)4/h12-14,18H,5-11H2,1-4H3
InChIKeyMKSXKUUJSCVMQS-UHFFFAOYSA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxy-4-methylpentyl)cyclopropane-1-carbaldehyde
CID 143647530
[2,2-dimethyl-3-(2-oxoethyl)cyclopentyl]methanesulfonic acid
CID 87431506
2-(2,2,3-trimethylcyclopentyl)acetaldehyde
CID 22414255
cis-(1R,2R)-2-(4-hydroxy-4-methylpentyl)-2-methylcyclopropane-1-carbaldehyde
CID 59005351
2-(4-hydroxy-4-methylpentyl)-2-methylcyclopropane-1-carbaldehyde
CID 24878069
1-tert-butyl-2-(4,4-dimethylpentyl)-1-methylcyclopentane
CID 59620662
(4aS,6aR)-7-(5-hydroxy-5-methylhexyl)-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one
CID 167490361
2-[3-(3-hydroxy-2-oxopropyl)-2,2-dimethylcyclobutyl]acetaldehyde
CID 102121149
2-[(1R,2R)-2-(4-hydroxy-4-methylpentyl)cyclopropyl]acetic acid
CID 156581427
[5-(2,2-dimethylcyclopentyl)-2-methylpentan-2-yl]phosphane
CID 170104157
6-[(4E)-4-(2-aminoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol
CID 166991092
2-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]acetaldehyde
CID 12600914

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-hydroxy-4-methylpentyl)-2,2-dimethylcyclohexyl]acetaldehyde?
The IUPAC name of 2-[3-(4-hydroxy-4-methylpentyl)-2,2-dimethylcyclohexyl]acetaldehyde (CID 20577982) is 2-[3-(4-hydroxy-4-methylpentyl)-2,2-dimethylcyclohexyl]acetaldehyde.
What is the SMILES notation for 2-[3-(4-hydroxy-4-methylpentyl)-2,2-dimethylcyclohexyl]acetaldehyde?
The canonical SMILES for 2-[3-(4-hydroxy-4-methylpentyl)-2,2-dimethylcyclohexyl]acetaldehyde is CC(C)(O)CCCC1CCCC(CC=O)C1(C)C.
What is the InChIKey of 2-[3-(4-hydroxy-4-methylpentyl)-2,2-dimethylcyclohexyl]acetaldehyde?
The InChIKey is MKSXKUUJSCVMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-15(2,18)11-6-9-13-7-5-8-14(10-12-17)16(13,3)4/h12-14,18H,5-11H2,1-4H3.
What are the key properties of 2-[3-(4-hydroxy-4-methylpentyl)-2,2-dimethylcyclohexyl]acetaldehyde?
2-[3-(4-hydroxy-4-methylpentyl)-2,2-dimethylcyclohexyl]acetaldehyde has a molecular weight of 254.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-hydroxy-4-methylpentyl)-2,2-dimethylcyclohexyl]acetaldehyde is sourced from PubChem (CID 20577982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).