2-(hydroxymethyl)-5-methyl-2-(3-methylbut-2-enyl)hex-4-enenitrile

C13H21NO — CID 138976330

IUPAC2-(hydroxymethyl)-5-methyl-2-(3-methylbut-2-enyl)hex-4-enenitrile
SMILESCC(C)=CCC(C#N)(CO)CC=C(C)C
InChIInChI=1S/C13H21NO/c1-11(2)5-7-13(9-14,10-15)8-6-12(3)4/h5-6,15H,7-8,10H2,1-4H3
InChIKeyBJRDIFMKDLUIAI-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.20
Rot. Bonds5

About 2-(hydroxymethyl)-5-methyl-2-(3-methylbut-2-enyl)hex-4-enenitrile

2-(hydroxymethyl)-5-methyl-2-(3-methylbut-2-enyl)hex-4-enenitrile (PubChem CID 138976330) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-methyl-2-(3-methylbut-2-enyl)hex-4-enenitrile.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-methyl-2-(3-methylbut-2-enyl)hex-4-enenitrile
PubChem CID138976330
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name2-(hydroxymethyl)-5-methyl-2-(3-methylbut-2-enyl)hex-4-enenitrile
SMILESCC(C)=CCC(C#N)(CO)CC=C(C)C
InChIInChI=1S/C13H21NO/c1-11(2)5-7-13(9-14,10-15)8-6-12(3)4/h5-6,15H,7-8,10H2,1-4H3
InChIKeyBJRDIFMKDLUIAI-UHFFFAOYSA-N
XLogP3.20
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-(4-hydroxybutylidene)cyclopentane-1,1-dicarbonitrile
CID 11789994
(5E)-2-hydroxy-6,10-dimethylundeca-5,9-dienenitrile
CID 135046800
2-(Hydroxymethyl)-2-prop-2-enylpent-4-enenitrile
CID 15566623
(E)-8-hydroxy-7-methylnon-4-enenitrile
CID 89101008
(E,7R,8S)-8-hydroxy-7-methylnon-4-enenitrile
CID 90163674
2-But-2-en-2-yl-5-hydroxy-3,4,4-trimethylpent-2-enenitrile
CID 124005139
1-Methylcyclopent-3-ene-1-carbonitrile;propan-1-ol
CID 145207474
2-[1-[(E)-but-2-en-2-yl]cyclopropyl]-2-hydroxyacetonitrile
CID 170209989
(E)-7-hydroxy-3,3,6-trimethylhept-5-enenitrile
CID 57327528
(Z,2R,3R)-2-(hydroxymethyl)-2,3,4-trimethylhex-4-enenitrile
CID 133628727
(Z,2R,3S)-2-(hydroxymethyl)-2,3,4-trimethylhex-4-enenitrile
CID 133633938
(Z)-2-(hydroxymethyl)-2,3,4-trimethylhex-4-enenitrile
CID 133668916

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-methyl-2-(3-methylbut-2-enyl)hex-4-enenitrile?
The IUPAC name of 2-(hydroxymethyl)-5-methyl-2-(3-methylbut-2-enyl)hex-4-enenitrile (CID 138976330) is 2-(hydroxymethyl)-5-methyl-2-(3-methylbut-2-enyl)hex-4-enenitrile.
What is the SMILES notation for 2-(hydroxymethyl)-5-methyl-2-(3-methylbut-2-enyl)hex-4-enenitrile?
The canonical SMILES for 2-(hydroxymethyl)-5-methyl-2-(3-methylbut-2-enyl)hex-4-enenitrile is CC(C)=CCC(C#N)(CO)CC=C(C)C.
What is the InChIKey of 2-(hydroxymethyl)-5-methyl-2-(3-methylbut-2-enyl)hex-4-enenitrile?
The InChIKey is BJRDIFMKDLUIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-11(2)5-7-13(9-14,10-15)8-6-12(3)4/h5-6,15H,7-8,10H2,1-4H3.
What are the key properties of 2-(hydroxymethyl)-5-methyl-2-(3-methylbut-2-enyl)hex-4-enenitrile?
2-(hydroxymethyl)-5-methyl-2-(3-methylbut-2-enyl)hex-4-enenitrile has a molecular weight of 207.32 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-methyl-2-(3-methylbut-2-enyl)hex-4-enenitrile is sourced from PubChem (CID 138976330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).