N,N-dimethylformamide;2-methyloct-2-enoic acid

C12H23NO3 — CID 161449780

IUPACN,N-dimethylformamide;2-methyloct-2-enoic acid
SMILESCCCCCC=C(C)C(=O)O.CN(C)C=O
InChIInChI=1S/C9H16O2.C3H7NO/c1-3-4-5-6-7-8(2)9(10)11;1-4(2)3-5/h7H,3-6H2,1-2H3,(H,10,11);3H,1-2H3
InChIKeyWAJLFAUUBGKISV-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.30
Rot. Bonds6

About N,N-dimethylformamide;2-methyloct-2-enoic acid

N,N-dimethylformamide;2-methyloct-2-enoic acid (PubChem CID 161449780) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is N,N-dimethylformamide;2-methyloct-2-enoic acid.

Molecular Properties

Compound NameN,N-dimethylformamide;2-methyloct-2-enoic acid
PubChem CID161449780
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC NameN,N-dimethylformamide;2-methyloct-2-enoic acid
SMILESCCCCCC=C(C)C(=O)O.CN(C)C=O
InChIInChI=1S/C9H16O2.C3H7NO/c1-3-4-5-6-7-8(2)9(10)11;1-4(2)3-5/h7H,3-6H2,1-2H3,(H,10,11);3H,1-2H3
InChIKeyWAJLFAUUBGKISV-UHFFFAOYSA-N
XLogP2.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
(2E,12E)-2-methylhenicosa-2,12-dienoic acid
CID 87122533
2-methylhenicosa-2,12-dienoic acid
CID 73411111
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
2-methylpentacos-2-enoic acid;prop-2-enoic acid
CID 158192542
(2E,11E,14E)-2-methylhenicosa-2,11,14-trienoic acid
CID 88938967
13-formyl-2-methylhenicos-2-enoic acid
CID 123997925
2,8-dimethylhexadec-2-enoic acid
CID 90737317
2,2-dimethylpropanoic acid;2-methyloct-2-enoic acid;hydrochloride
CID 172860299

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylformamide;2-methyloct-2-enoic acid?
The IUPAC name of N,N-dimethylformamide;2-methyloct-2-enoic acid (CID 161449780) is N,N-dimethylformamide;2-methyloct-2-enoic acid.
What is the SMILES notation for N,N-dimethylformamide;2-methyloct-2-enoic acid?
The canonical SMILES for N,N-dimethylformamide;2-methyloct-2-enoic acid is CCCCCC=C(C)C(=O)O.CN(C)C=O.
What is the InChIKey of N,N-dimethylformamide;2-methyloct-2-enoic acid?
The InChIKey is WAJLFAUUBGKISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C3H7NO/c1-3-4-5-6-7-8(2)9(10)11;1-4(2)3-5/h7H,3-6H2,1-2H3,(H,10,11);3H,1-2H3.
What are the key properties of N,N-dimethylformamide;2-methyloct-2-enoic acid?
N,N-dimethylformamide;2-methyloct-2-enoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylformamide;2-methyloct-2-enoic acid is sourced from PubChem (CID 161449780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).