(3S)-3-methylhex-5-enenitrile

C7H11N — CID 139905657

IUPAC(3S)-3-methylhex-5-enenitrile
SMILESC=CC[C@H](C)CC#N
InChIInChI=1S/C7H11N/c1-3-4-7(2)5-6-8/h3,7H,1,4-5H2,2H3/t7-/m0/s1
InChIKeyHKQCERCMINHAQG-ZETCQYMHSA-N
MW109.17 g/mol
LogP2.11
Rot. Bonds3

About (3S)-3-methylhex-5-enenitrile

(3S)-3-methylhex-5-enenitrile (PubChem CID 139905657) has the molecular formula C7H11N and a molecular weight of 109.17 g/mol. Its IUPAC name is (3S)-3-methylhex-5-enenitrile.

Molecular Properties

Compound Name(3S)-3-methylhex-5-enenitrile
PubChem CID139905657
Molecular FormulaC7H11N
Molecular Weight109.17 g/mol
Exact Mass109.09
IUPAC Name(3S)-3-methylhex-5-enenitrile
SMILESC=CC[C@H](C)CC#N
InChIInChI=1S/C7H11N/c1-3-4-7(2)5-6-8/h3,7H,1,4-5H2,2H3/t7-/m0/s1
InChIKeyHKQCERCMINHAQG-ZETCQYMHSA-N
XLogP2.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.17
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-methyloct-1-en-6-yne
CID 142524284
(E)-3-methylhept-5-enenitrile
CID 88850435
(3R,7R)-3,7-dimethylnon-5-enenitrile
CID 91063106
(3R)-3-trimethylsilyloxyhex-5-enenitrile
CID 132509997
3-methyl-4-sulfanylbutanenitrile
CID 57098048
(3S)-4-bromo-3-methylbutanenitrile
CID 14216279
(4S)-5-iodo-4-methylpent-1-ene
CID 101059144
2,2,4-trimethylhexanedinitrile
CID 59281697
4,4,4-trifluoro-3-methylbutanenitrile
CID 83681754
sodium;hydride;4-methylhex-1-ene
CID 173048656
methanol;(2S)-2-methylpent-4-en-1-ol
CID 143099829
3-but-3-enoxybutanenitrile
CID 114995189

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methylhex-5-enenitrile?
The IUPAC name of (3S)-3-methylhex-5-enenitrile (CID 139905657) is (3S)-3-methylhex-5-enenitrile.
What is the SMILES notation for (3S)-3-methylhex-5-enenitrile?
The canonical SMILES for (3S)-3-methylhex-5-enenitrile is C=CC[C@H](C)CC#N.
What is the InChIKey of (3S)-3-methylhex-5-enenitrile?
The InChIKey is HKQCERCMINHAQG-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H11N/c1-3-4-7(2)5-6-8/h3,7H,1,4-5H2,2H3/t7-/m0/s1.
What are the key properties of (3S)-3-methylhex-5-enenitrile?
(3S)-3-methylhex-5-enenitrile has a molecular weight of 109.17 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methylhex-5-enenitrile is sourced from PubChem (CID 139905657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).