4-tert-butyl-1-(1-hydroxy-3-methoxy-2-methylpropyl)cyclohexane-1-carbonitrile

C16H29NO2 — CID 116503435

IUPAC4-tert-butyl-1-(1-hydroxy-3-methoxy-2-methylpropyl)cyclohexane-1-carbonitrile
SMILESCOCC(C)C(O)C1(C#N)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H29NO2/c1-12(10-19-5)14(18)16(11-17)8-6-13(7-9-16)15(2,3)4/h12-14,18H,6-10H2,1-5H3
InChIKeyYLGCCRZQAKNPRW-UHFFFAOYSA-N
MW267.41 g/mol
LogP3.38
Rot. Bonds4

About 4-tert-butyl-1-(1-hydroxy-3-methoxy-2-methylpropyl)cyclohexane-1-carbonitrile

4-tert-butyl-1-(1-hydroxy-3-methoxy-2-methylpropyl)cyclohexane-1-carbonitrile (PubChem CID 116503435) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 4-tert-butyl-1-(1-hydroxy-3-methoxy-2-methylpropyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-1-(1-hydroxy-3-methoxy-2-methylpropyl)cyclohexane-1-carbonitrile
PubChem CID116503435
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name4-tert-butyl-1-(1-hydroxy-3-methoxy-2-methylpropyl)cyclohexane-1-carbonitrile
SMILESCOCC(C)C(O)C1(C#N)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H29NO2/c1-12(10-19-5)14(18)16(11-17)8-6-13(7-9-16)15(2,3)4/h12-14,18H,6-10H2,1-5H3
InChIKeyYLGCCRZQAKNPRW-UHFFFAOYSA-N
XLogP3.38
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-hydroxy-3-methoxy-2-methylpropyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 116503423
2-(4-tert-butyl-1-cyanocyclohexyl)-2-hydroxyacetic acid
CID 79128430
1-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-methoxyethanol
CID 112752648
4-tert-butyl-1-[cyclohexyl(hydroxy)methyl]cyclohexane-1-carbonitrile
CID 79137065
1-(1-hydroxy-2-methylbutyl)cyclopentane-1-carbonitrile
CID 79137087
1-(1-hydroxy-2-methylbutyl)cyclohexane-1-carbonitrile
CID 79131643
1-(1-hydroxy-2-methylbutyl)cycloheptane-1-carbonitrile
CID 79131876
4-tert-butyl-1-(4-methoxybutyl)cyclohexane-1-carbonitrile
CID 104650527
1-(1-hydroxyethyl)-4-methylcyclohexane-1-carbonitrile
CID 79133151
4-tert-butyl-1-[(5-ethylfuran-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79125490
4-tert-butyl-1-[furan-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile
CID 79136477
1-(1-hydroxy-2-methylbutyl)-3-methylcyclohexane-1-carbonitrile
CID 79136737

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(1-hydroxy-3-methoxy-2-methylpropyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-1-(1-hydroxy-3-methoxy-2-methylpropyl)cyclohexane-1-carbonitrile (CID 116503435) is 4-tert-butyl-1-(1-hydroxy-3-methoxy-2-methylpropyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-1-(1-hydroxy-3-methoxy-2-methylpropyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-1-(1-hydroxy-3-methoxy-2-methylpropyl)cyclohexane-1-carbonitrile is COCC(C)C(O)C1(C#N)CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1-(1-hydroxy-3-methoxy-2-methylpropyl)cyclohexane-1-carbonitrile?
The InChIKey is YLGCCRZQAKNPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-12(10-19-5)14(18)16(11-17)8-6-13(7-9-16)15(2,3)4/h12-14,18H,6-10H2,1-5H3.
What are the key properties of 4-tert-butyl-1-(1-hydroxy-3-methoxy-2-methylpropyl)cyclohexane-1-carbonitrile?
4-tert-butyl-1-(1-hydroxy-3-methoxy-2-methylpropyl)cyclohexane-1-carbonitrile has a molecular weight of 267.41 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(1-hydroxy-3-methoxy-2-methylpropyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 116503435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).