3,7-dimethyl-5-oxoocta-3,6-dienenitrile

C10H13NO — CID 175904429

IUPAC3,7-dimethyl-5-oxoocta-3,6-dienenitrile
SMILESCC(C)=CC(=O)C=C(C)CC#N
InChIInChI=1S/C10H13NO/c1-8(2)6-10(12)7-9(3)4-5-11/h6-7H,4H2,1-3H3
InChIKeyRBUJWWMNMCDSRF-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.38
Rot. Bonds3

About 3,7-dimethyl-5-oxoocta-3,6-dienenitrile

3,7-dimethyl-5-oxoocta-3,6-dienenitrile (PubChem CID 175904429) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 3,7-dimethyl-5-oxoocta-3,6-dienenitrile.

Molecular Properties

Compound Name3,7-dimethyl-5-oxoocta-3,6-dienenitrile
PubChem CID175904429
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name3,7-dimethyl-5-oxoocta-3,6-dienenitrile
SMILESCC(C)=CC(=O)C=C(C)CC#N
InChIInChI=1S/C10H13NO/c1-8(2)6-10(12)7-9(3)4-5-11/h6-7H,4H2,1-3H3
InChIKeyRBUJWWMNMCDSRF-UHFFFAOYSA-N
XLogP2.38
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-chloro-2,6-dimethylhepta-2,5-dien-4-one;methanol
CID 159580944
sodium;hydride;3-oxobutanenitrile
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potassium;hydride;3-oxobutanenitrile
CID 173335106
acetic acid;3-oxobutanenitrile
CID 172702854
2,6-dimethylhepta-2,5-dien-4-one;isocyanic acid;propan-2-one
CID 175029002
3,5-dioxohexanenitrile
CID 14165401
2-amino-6-methylhepta-2,5-dien-4-one
CID 140829614
3,3,6-trimethyl-4-oxohept-5-enenitrile
CID 130027104
2-cyano-N-[[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl]acetamide
CID 108922287
N-(2-cyanoacetyl)-3-oxobutanamide
CID 12947122
2-(azanylidyne(113C)methyl)acetic acid
CID 169436842
butan-2-one;4-methylpent-3-en-2-one
CID 87594966

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-5-oxoocta-3,6-dienenitrile?
The IUPAC name of 3,7-dimethyl-5-oxoocta-3,6-dienenitrile (CID 175904429) is 3,7-dimethyl-5-oxoocta-3,6-dienenitrile.
What is the SMILES notation for 3,7-dimethyl-5-oxoocta-3,6-dienenitrile?
The canonical SMILES for 3,7-dimethyl-5-oxoocta-3,6-dienenitrile is CC(C)=CC(=O)C=C(C)CC#N.
What is the InChIKey of 3,7-dimethyl-5-oxoocta-3,6-dienenitrile?
The InChIKey is RBUJWWMNMCDSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-8(2)6-10(12)7-9(3)4-5-11/h6-7H,4H2,1-3H3.
What are the key properties of 3,7-dimethyl-5-oxoocta-3,6-dienenitrile?
3,7-dimethyl-5-oxoocta-3,6-dienenitrile has a molecular weight of 163.22 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-5-oxoocta-3,6-dienenitrile is sourced from PubChem (CID 175904429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).