2-(1-hydroxybutyl)-10-methylundecanenitrile

C16H31NO — CID 175333216

IUPAC2-(1-hydroxybutyl)-10-methylundecanenitrile
SMILESCCCC(O)C(C#N)CCCCCCCC(C)C
InChIInChI=1S/C16H31NO/c1-4-10-16(18)15(13-17)12-9-7-5-6-8-11-14(2)3/h14-16,18H,4-12H2,1-3H3
InChIKeyVPUKZQFDLAOJTH-UHFFFAOYSA-N
MW253.43 g/mol
LogP4.67
Rot. Bonds11

About 2-(1-hydroxybutyl)-10-methylundecanenitrile

2-(1-hydroxybutyl)-10-methylundecanenitrile (PubChem CID 175333216) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 2-(1-hydroxybutyl)-10-methylundecanenitrile.

Molecular Properties

Compound Name2-(1-hydroxybutyl)-10-methylundecanenitrile
PubChem CID175333216
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name2-(1-hydroxybutyl)-10-methylundecanenitrile
SMILESCCCC(O)C(C#N)CCCCCCCC(C)C
InChIInChI=1S/C16H31NO/c1-4-10-16(18)15(13-17)12-9-7-5-6-8-11-14(2)3/h14-16,18H,4-12H2,1-3H3
InChIKeyVPUKZQFDLAOJTH-UHFFFAOYSA-N
XLogP4.67
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-hydroxy-2-propylhexanenitrile
CID 176920962
2-ethyl-3-hydroxyhexanenitrile
CID 79132579
16-methylheptadecane-7,8-diol
CID 118508542
2-ethyl-3-hydroxyheptanenitrile
CID 79131820
2-methyltricosane;hydrate
CID 172783998
acetonitrile;2-methylheptane;propan-2-one
CID 174907692
(2S,3R)-3-hydroxy-2-methyldecanenitrile
CID 50900060
2-methyldecane
CID 23415
2-methylpentaoctacontane
CID 90745672
2-methyltetratriacontane
CID 14275207
2-methyloctacosane
CID 519147
octane-4,5-diol;hydrate
CID 141056272

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxybutyl)-10-methylundecanenitrile?
The IUPAC name of 2-(1-hydroxybutyl)-10-methylundecanenitrile (CID 175333216) is 2-(1-hydroxybutyl)-10-methylundecanenitrile.
What is the SMILES notation for 2-(1-hydroxybutyl)-10-methylundecanenitrile?
The canonical SMILES for 2-(1-hydroxybutyl)-10-methylundecanenitrile is CCCC(O)C(C#N)CCCCCCCC(C)C.
What is the InChIKey of 2-(1-hydroxybutyl)-10-methylundecanenitrile?
The InChIKey is VPUKZQFDLAOJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-4-10-16(18)15(13-17)12-9-7-5-6-8-11-14(2)3/h14-16,18H,4-12H2,1-3H3.
What are the key properties of 2-(1-hydroxybutyl)-10-methylundecanenitrile?
2-(1-hydroxybutyl)-10-methylundecanenitrile has a molecular weight of 253.43 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxybutyl)-10-methylundecanenitrile is sourced from PubChem (CID 175333216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).