1-(4-hydroxyoxepan-4-yl)-4-propylcyclohexane-1-carbonitrile

C16H27NO2 — CID 79128935

IUPAC1-(4-hydroxyoxepan-4-yl)-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)(C2(O)CCCOCC2)CC1
InChIInChI=1S/C16H27NO2/c1-2-4-14-5-8-15(13-17,9-6-14)16(18)7-3-11-19-12-10-16/h14,18H,2-12H2,1H3
InChIKeyDDPDUHNNNUZXMD-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.42
Rot. Bonds3

About 1-(4-hydroxyoxepan-4-yl)-4-propylcyclohexane-1-carbonitrile

1-(4-hydroxyoxepan-4-yl)-4-propylcyclohexane-1-carbonitrile (PubChem CID 79128935) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 1-(4-hydroxyoxepan-4-yl)-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-hydroxyoxepan-4-yl)-4-propylcyclohexane-1-carbonitrile
PubChem CID79128935
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name1-(4-hydroxyoxepan-4-yl)-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)(C2(O)CCCOCC2)CC1
InChIInChI=1S/C16H27NO2/c1-2-4-14-5-8-15(13-17,9-6-14)16(18)7-3-11-19-12-10-16/h14,18H,2-12H2,1H3
InChIKeyDDPDUHNNNUZXMD-UHFFFAOYSA-N
XLogP3.42
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyoxepan-4-yl)-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(4-hydroxyoxepan-4-yl)-4-propylcyclohexane-1-carbonitrile (CID 79128935) is 1-(4-hydroxyoxepan-4-yl)-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(4-hydroxyoxepan-4-yl)-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(4-hydroxyoxepan-4-yl)-4-propylcyclohexane-1-carbonitrile is CCCC1CCC(C#N)(C2(O)CCCOCC2)CC1.
What is the InChIKey of 1-(4-hydroxyoxepan-4-yl)-4-propylcyclohexane-1-carbonitrile?
The InChIKey is DDPDUHNNNUZXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-2-4-14-5-8-15(13-17,9-6-14)16(18)7-3-11-19-12-10-16/h14,18H,2-12H2,1H3.
What are the key properties of 1-(4-hydroxyoxepan-4-yl)-4-propylcyclohexane-1-carbonitrile?
1-(4-hydroxyoxepan-4-yl)-4-propylcyclohexane-1-carbonitrile has a molecular weight of 265.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyoxepan-4-yl)-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79128935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).