3-(cyclohexylmethyl)-3-hydroxy-4,4-dimethylpentanal

C14H26O2 — CID 87751411

IUPAC3-(cyclohexylmethyl)-3-hydroxy-4,4-dimethylpentanal
SMILESCC(C)(C)C(O)(CC=O)CC1CCCCC1
InChIInChI=1S/C14H26O2/c1-13(2,3)14(16,9-10-15)11-12-7-5-4-6-8-12/h10,12,16H,4-9,11H2,1-3H3
InChIKeyNUXWMWAEHDIZNX-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.32
Rot. Bonds4

About 3-(cyclohexylmethyl)-3-hydroxy-4,4-dimethylpentanal

3-(cyclohexylmethyl)-3-hydroxy-4,4-dimethylpentanal (PubChem CID 87751411) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-3-hydroxy-4,4-dimethylpentanal.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-3-hydroxy-4,4-dimethylpentanal
PubChem CID87751411
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name3-(cyclohexylmethyl)-3-hydroxy-4,4-dimethylpentanal
SMILESCC(C)(C)C(O)(CC=O)CC1CCCCC1
InChIInChI=1S/C14H26O2/c1-13(2,3)14(16,9-10-15)11-12-7-5-4-6-8-12/h10,12,16H,4-9,11H2,1-3H3
InChIKeyNUXWMWAEHDIZNX-UHFFFAOYSA-N
XLogP3.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.32
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

1-cyclohexyl-2-methylpropan-2-ol;ethane
CID 91251798
1-cyclopentyl-2-methylpropan-2-ol
CID 18424051
2-amino-1-cyclohexylpropan-2-ol
CID 57094409
2-(aminomethyl)-3-cycloheptyl-1,1,1-trifluoropropan-2-ol
CID 115043071
2-(aminomethyl)-3-cyclopentyl-1,1,1-trifluoropropan-2-ol
CID 115027287
2,2-dimethylpropane;2,2-dimethylpropylcyclobutane
CID 167591215
3-[4-(2-hydroxy-2-methylpropyl)cyclohexyl]propanal
CID 155166872
4-cyclopropyl-3-methoxy-3-methylbutanal
CID 105430525
(3,3,3-trifluoro-2,2-dimethylpropyl)cyclopentane
CID 118360308
tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;tert-butylcyclopropane;2,2-dimethylpropylcyclobutane;2,2-dimethylpropylcyclohexane;2,2-dimethylpropylcyclopentane;2,2-dimethylpropylcyclopropane
CID 161188745
13-cyclohexyltridecanal
CID 173254784
2-cyclopentylacetaldehyde;2-cyclopentylethanol
CID 158462189

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-3-hydroxy-4,4-dimethylpentanal?
The IUPAC name of 3-(cyclohexylmethyl)-3-hydroxy-4,4-dimethylpentanal (CID 87751411) is 3-(cyclohexylmethyl)-3-hydroxy-4,4-dimethylpentanal.
What is the SMILES notation for 3-(cyclohexylmethyl)-3-hydroxy-4,4-dimethylpentanal?
The canonical SMILES for 3-(cyclohexylmethyl)-3-hydroxy-4,4-dimethylpentanal is CC(C)(C)C(O)(CC=O)CC1CCCCC1.
What is the InChIKey of 3-(cyclohexylmethyl)-3-hydroxy-4,4-dimethylpentanal?
The InChIKey is NUXWMWAEHDIZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-13(2,3)14(16,9-10-15)11-12-7-5-4-6-8-12/h10,12,16H,4-9,11H2,1-3H3.
What are the key properties of 3-(cyclohexylmethyl)-3-hydroxy-4,4-dimethylpentanal?
3-(cyclohexylmethyl)-3-hydroxy-4,4-dimethylpentanal has a molecular weight of 226.36 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-3-hydroxy-4,4-dimethylpentanal is sourced from PubChem (CID 87751411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).