2-cyano-9-methyldec-2-enoic acid

C12H19NO2 — CID 148548830

IUPAC2-cyano-9-methyldec-2-enoic acid
SMILESCC(C)CCCCCC=C(C#N)C(=O)O
InChIInChI=1S/C12H19NO2/c1-10(2)7-5-3-4-6-8-11(9-13)12(14)15/h8,10H,3-7H2,1-2H3,(H,14,15)
InChIKeyHUFUNEQZBUJQIV-UHFFFAOYSA-N
MW209.29 g/mol
LogP3.13
Rot. Bonds7

About 2-cyano-9-methyldec-2-enoic acid

2-cyano-9-methyldec-2-enoic acid (PubChem CID 148548830) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-cyano-9-methyldec-2-enoic acid.

Molecular Properties

Compound Name2-cyano-9-methyldec-2-enoic acid
PubChem CID148548830
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name2-cyano-9-methyldec-2-enoic acid
SMILESCC(C)CCCCCC=C(C#N)C(=O)O
InChIInChI=1S/C12H19NO2/c1-10(2)7-5-3-4-6-8-11(9-13)12(14)15/h8,10H,3-7H2,1-2H3,(H,14,15)
InChIKeyHUFUNEQZBUJQIV-UHFFFAOYSA-N
XLogP3.13
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-6-methylhept-2-enoic acid
CID 57060321
2-cyano-5-propan-2-ylperoxypent-2-enoic acid
CID 150525876
(E)-2,11-dimethyldodec-2-enamide
CID 88624041
(E)-2,18-dimethylnonadec-2-enamide
CID 144939555
2-cyano-5-(2-hexoxyethoxy)pent-2-enoic acid
CID 175186201
(Z)-12-methyltridec-3-enenitrile
CID 139591506
(Z)-16-methylheptadec-8-enoic acid
CID 10731639
24-methylpentacos-9-enoic acid
CID 57190789
18-methylnonadec-2-enenitrile
CID 90170029
10-methylundec-3-en-2-one
CID 154192046
2-cyano-5-ethyloct-2-enoic acid
CID 154063775
2-(cyanomethylidene)-6-methylheptanoic acid
CID 54358129

Frequently Asked Questions

What is the IUPAC name of 2-cyano-9-methyldec-2-enoic acid?
The IUPAC name of 2-cyano-9-methyldec-2-enoic acid (CID 148548830) is 2-cyano-9-methyldec-2-enoic acid.
What is the SMILES notation for 2-cyano-9-methyldec-2-enoic acid?
The canonical SMILES for 2-cyano-9-methyldec-2-enoic acid is CC(C)CCCCCC=C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-9-methyldec-2-enoic acid?
The InChIKey is HUFUNEQZBUJQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-10(2)7-5-3-4-6-8-11(9-13)12(14)15/h8,10H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-cyano-9-methyldec-2-enoic acid?
2-cyano-9-methyldec-2-enoic acid has a molecular weight of 209.29 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-9-methyldec-2-enoic acid is sourced from PubChem (CID 148548830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).