(Z)-3-(dimethylcarbamoyl)non-2-enoic acid

C12H21NO3 — CID 139703597

IUPAC(Z)-3-(dimethylcarbamoyl)non-2-enoic acid
SMILESCCCCCC/C(=C/C(=O)O)C(=O)N(C)C
InChIInChI=1S/C12H21NO3/c1-4-5-6-7-8-10(9-11(14)15)12(16)13(2)3/h9H,4-8H2,1-3H3,(H,14,15)/b10-9-
InChIKeyHKTIWNRPABBJPL-KTKRTIGZSA-N
MW227.30 g/mol
LogP2.06
Rot. Bonds7

About (Z)-3-(dimethylcarbamoyl)non-2-enoic acid

(Z)-3-(dimethylcarbamoyl)non-2-enoic acid (PubChem CID 139703597) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (Z)-3-(dimethylcarbamoyl)non-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(dimethylcarbamoyl)non-2-enoic acid
PubChem CID139703597
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(Z)-3-(dimethylcarbamoyl)non-2-enoic acid
SMILESCCCCCC/C(=C/C(=O)O)C(=O)N(C)C
InChIInChI=1S/C12H21NO3/c1-4-5-6-7-8-10(9-11(14)15)12(16)13(2)3/h9H,4-8H2,1-3H3,(H,14,15)/b10-9-
InChIKeyHKTIWNRPABBJPL-KTKRTIGZSA-N
XLogP2.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-decylbut-2-enedioic acid
CID 18386424
(E)-3-acetyltridec-2-enoic acid
CID 87707693
sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride
CID 173462321
(Z)-3-sulfanylcarbonylpentadec-2-enoic acid
CID 141134587
sodium;ethanol;hydride;(E)-2-octadecylbut-2-enedioic acid
CID 174786608
(E)-3-heptylundec-2-enoic acid
CID 176810825
CID 173220131
CID 173220131
sodium;hydride;(E)-2-octadecylbut-2-enedioic acid;sulfuric acid
CID 174945087
3-pentyloct-2-enoic acid
CID 89457435
N,N-dimethyl-2-methylidenedodecanamide
CID 88681161
(E)-3-ethylundec-2-enoic acid
CID 19989078
(E)-3-propylnon-2-enoic acid
CID 176810822

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(dimethylcarbamoyl)non-2-enoic acid?
The IUPAC name of (Z)-3-(dimethylcarbamoyl)non-2-enoic acid (CID 139703597) is (Z)-3-(dimethylcarbamoyl)non-2-enoic acid.
What is the SMILES notation for (Z)-3-(dimethylcarbamoyl)non-2-enoic acid?
The canonical SMILES for (Z)-3-(dimethylcarbamoyl)non-2-enoic acid is CCCCCC/C(=C/C(=O)O)C(=O)N(C)C.
What is the InChIKey of (Z)-3-(dimethylcarbamoyl)non-2-enoic acid?
The InChIKey is HKTIWNRPABBJPL-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-5-6-7-8-10(9-11(14)15)12(16)13(2)3/h9H,4-8H2,1-3H3,(H,14,15)/b10-9-.
What are the key properties of (Z)-3-(dimethylcarbamoyl)non-2-enoic acid?
(Z)-3-(dimethylcarbamoyl)non-2-enoic acid has a molecular weight of 227.30 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(dimethylcarbamoyl)non-2-enoic acid is sourced from PubChem (CID 139703597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).