(E)-6-hydroxy-3,3-dimethylhex-4-enenitrile

C8H13NO — CID 15674305

IUPAC(E)-6-hydroxy-3,3-dimethylhex-4-enenitrile
SMILESCC(C)(/C=C/CO)CC#N
InChIInChI=1S/C8H13NO/c1-8(2,5-6-9)4-3-7-10/h3-4,10H,5,7H2,1-2H3/b4-3+
InChIKeyQFYOANDBEAFQNP-ONEGZZNKSA-N
MW139.20 g/mol
LogP1.47
Rot. Bonds3

About (E)-6-hydroxy-3,3-dimethylhex-4-enenitrile

(E)-6-hydroxy-3,3-dimethylhex-4-enenitrile (PubChem CID 15674305) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (E)-6-hydroxy-3,3-dimethylhex-4-enenitrile.

Molecular Properties

Compound Name(E)-6-hydroxy-3,3-dimethylhex-4-enenitrile
PubChem CID15674305
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(E)-6-hydroxy-3,3-dimethylhex-4-enenitrile
SMILESCC(C)(/C=C/CO)CC#N
InChIInChI=1S/C8H13NO/c1-8(2,5-6-9)4-3-7-10/h3-4,10H,5,7H2,1-2H3/b4-3+
InChIKeyQFYOANDBEAFQNP-ONEGZZNKSA-N
XLogP1.47
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.47
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

(E)-3-hydroxy-2,2-dimethylhex-4-enenitrile
CID 15070279
(Z)-6-hydroxyhex-4-enenitrile
CID 57915014
3-Hydroxy-2,2-dimethylhex-4-enenitrile
CID 72744312
6-Hydroxyhex-4-enenitrile
CID 76639850
(E)-6-hydroxyhex-4-enenitrile
CID 87812733
(Z)-3-[(Z)-3-hydroxyprop-1-enyl]hex-3-enenitrile
CID 143895043
(E)-2-ethenyl-3-hydroxyhex-4-enenitrile
CID 10558677
3-Hydroxyoct-4-enenitrile
CID 13413804
(E)-3-hydroxy-2,5,6,6-tetramethylhept-4-enenitrile
CID 44191829
(E)-7-hydroxy-3,3,6-trimethylhept-5-enenitrile
CID 57327528
CID 71331369
CID 71331369
2-[(E)-4-hydroxybut-2-enyl]propanedinitrile
CID 130128364

Frequently Asked Questions

What is the IUPAC name of (E)-6-hydroxy-3,3-dimethylhex-4-enenitrile?
The IUPAC name of (E)-6-hydroxy-3,3-dimethylhex-4-enenitrile (CID 15674305) is (E)-6-hydroxy-3,3-dimethylhex-4-enenitrile.
What is the SMILES notation for (E)-6-hydroxy-3,3-dimethylhex-4-enenitrile?
The canonical SMILES for (E)-6-hydroxy-3,3-dimethylhex-4-enenitrile is CC(C)(/C=C/CO)CC#N.
What is the InChIKey of (E)-6-hydroxy-3,3-dimethylhex-4-enenitrile?
The InChIKey is QFYOANDBEAFQNP-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H13NO/c1-8(2,5-6-9)4-3-7-10/h3-4,10H,5,7H2,1-2H3/b4-3+.
What are the key properties of (E)-6-hydroxy-3,3-dimethylhex-4-enenitrile?
(E)-6-hydroxy-3,3-dimethylhex-4-enenitrile has a molecular weight of 139.20 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-hydroxy-3,3-dimethylhex-4-enenitrile is sourced from PubChem (CID 15674305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).