(E)-3-(dimethylamino)-2-methyltridec-2-enoic acid

C16H31NO2 — CID 87206678

IUPAC(E)-3-(dimethylamino)-2-methyltridec-2-enoic acid
SMILESCCCCCCCCCC/C(=C(/C)C(=O)O)N(C)C
InChIInChI=1S/C16H31NO2/c1-5-6-7-8-9-10-11-12-13-15(17(3)4)14(2)16(18)19/h5-13H2,1-4H3,(H,18,19)/b15-14+
InChIKeyXCERGAXMWXLIKN-CCEZHUSRSA-N
MW269.43 g/mol
LogP4.44
Rot. Bonds11

About (E)-3-(dimethylamino)-2-methyltridec-2-enoic acid

(E)-3-(dimethylamino)-2-methyltridec-2-enoic acid (PubChem CID 87206678) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-methyltridec-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-methyltridec-2-enoic acid
PubChem CID87206678
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name(E)-3-(dimethylamino)-2-methyltridec-2-enoic acid
SMILESCCCCCCCCCC/C(=C(/C)C(=O)O)N(C)C
InChIInChI=1S/C16H31NO2/c1-5-6-7-8-9-10-11-12-13-15(17(3)4)14(2)16(18)19/h5-13H2,1-4H3,(H,18,19)/b15-14+
InChIKeyXCERGAXMWXLIKN-CCEZHUSRSA-N
XLogP4.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 54.44
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

3-(dimethylamino)-2-methylnonadec-2-enoic acid
CID 154482732
3-(diethylamino)-2-methylhenicos-2-enoic acid
CID 173010422
(Z)-2,3-dimethyltetradec-2-enoic acid
CID 87282593
2,3-dimethyldec-2-enoic acid
CID 79729162
3-(dimethylamino)-2-methylpent-2-enoic acid
CID 57208112
(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
(E)-3-fluoro-2-methylundec-2-enoic acid
CID 87728634
(Z)-3-ethyl-2-methylhenicos-2-enoic acid
CID 87705317
N,N-dimethylmethanamine;octanoic acid
CID 173098896
N,N-dimethyldecanamide;N,N-dimethyloctanamide
CID 155099591
3-amino-2-methyloct-2-enoic acid
CID 173494416
9,10,11,12-tetramethyloctadeca-9,11-dienoic acid
CID 76806265

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-methyltridec-2-enoic acid?
The IUPAC name of (E)-3-(dimethylamino)-2-methyltridec-2-enoic acid (CID 87206678) is (E)-3-(dimethylamino)-2-methyltridec-2-enoic acid.
What is the SMILES notation for (E)-3-(dimethylamino)-2-methyltridec-2-enoic acid?
The canonical SMILES for (E)-3-(dimethylamino)-2-methyltridec-2-enoic acid is CCCCCCCCCC/C(=C(/C)C(=O)O)N(C)C.
What is the InChIKey of (E)-3-(dimethylamino)-2-methyltridec-2-enoic acid?
The InChIKey is XCERGAXMWXLIKN-CCEZHUSRSA-N. The full InChI is InChI=1S/C16H31NO2/c1-5-6-7-8-9-10-11-12-13-15(17(3)4)14(2)16(18)19/h5-13H2,1-4H3,(H,18,19)/b15-14+.
What are the key properties of (E)-3-(dimethylamino)-2-methyltridec-2-enoic acid?
(E)-3-(dimethylamino)-2-methyltridec-2-enoic acid has a molecular weight of 269.43 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-methyltridec-2-enoic acid is sourced from PubChem (CID 87206678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).