1-[cycloheptyl(hydroxy)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile

C18H31NO — CID 79128745

IUPAC1-[cycloheptyl(hydroxy)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC(C)C1CCC(C#N)(C(O)C2CCCCCC2)CC1
InChIInChI=1S/C18H31NO/c1-14(2)15-9-11-18(13-19,12-10-15)17(20)16-7-5-3-4-6-8-16/h14-17,20H,3-12H2,1-2H3
InChIKeyWVOYXXHUQNZMEC-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.67
Rot. Bonds3

About 1-[cycloheptyl(hydroxy)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile

1-[cycloheptyl(hydroxy)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile (PubChem CID 79128745) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 1-[cycloheptyl(hydroxy)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[cycloheptyl(hydroxy)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
PubChem CID79128745
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name1-[cycloheptyl(hydroxy)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC(C)C1CCC(C#N)(C(O)C2CCCCCC2)CC1
InChIInChI=1S/C18H31NO/c1-14(2)15-9-11-18(13-19,12-10-15)17(20)16-7-5-3-4-6-8-16/h14-17,20H,3-12H2,1-2H3
InChIKeyWVOYXXHUQNZMEC-UHFFFAOYSA-N
XLogP4.67
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[cycloheptyl(hydroxy)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[cycloheptyl(hydroxy)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile (CID 79128745) is 1-[cycloheptyl(hydroxy)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[cycloheptyl(hydroxy)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[cycloheptyl(hydroxy)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile is CC(C)C1CCC(C#N)(C(O)C2CCCCCC2)CC1.
What is the InChIKey of 1-[cycloheptyl(hydroxy)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile?
The InChIKey is WVOYXXHUQNZMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-14(2)15-9-11-18(13-19,12-10-15)17(20)16-7-5-3-4-6-8-16/h14-17,20H,3-12H2,1-2H3.
What are the key properties of 1-[cycloheptyl(hydroxy)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile?
1-[cycloheptyl(hydroxy)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile has a molecular weight of 277.45 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cycloheptyl(hydroxy)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79128745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).