3-[1-(dimethylamino)propyl]-2-methylhexa-2,5-dienoic acid

C12H21NO2 — CID 173079317

IUPAC3-[1-(dimethylamino)propyl]-2-methylhexa-2,5-dienoic acid
SMILESC=CCC(=C(C)C(=O)O)C(CC)N(C)C
InChIInChI=1S/C12H21NO2/c1-6-8-10(9(3)12(14)15)11(7-2)13(4)5/h6,11H,1,7-8H2,2-5H3,(H,14,15)
InChIKeyNMNAKXVYLPYTLR-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.30
Rot. Bonds6

About 3-[1-(dimethylamino)propyl]-2-methylhexa-2,5-dienoic acid

3-[1-(dimethylamino)propyl]-2-methylhexa-2,5-dienoic acid (PubChem CID 173079317) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3-[1-(dimethylamino)propyl]-2-methylhexa-2,5-dienoic acid.

Molecular Properties

Compound Name3-[1-(dimethylamino)propyl]-2-methylhexa-2,5-dienoic acid
PubChem CID173079317
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3-[1-(dimethylamino)propyl]-2-methylhexa-2,5-dienoic acid
SMILESC=CCC(=C(C)C(=O)O)C(CC)N(C)C
InChIInChI=1S/C12H21NO2/c1-6-8-10(9(3)12(14)15)11(7-2)13(4)5/h6,11H,1,7-8H2,2-5H3,(H,14,15)
InChIKeyNMNAKXVYLPYTLR-UHFFFAOYSA-N
XLogP2.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-N,N-dimethylpropan-1-amine;prop-2-enoic acid
CID 159583536
(2E,4Z)-5-[1-(dimethylamino)propyl]-3-ethyl-2-methylhexa-2,4-dienediamide
CID 156761805
3-(dimethylamino)-2-methylidenepentanamide;2-methylprop-2-enamide
CID 175472051
2-(dimethylaminomethylidene)pent-4-enoic acid
CID 87527389
4-(dimethylamino)-2,3-dimethyl-5-(2-methylprop-2-enoyloxy)pent-2-enoic acid
CID 175270583
buta-1,3-diene;2,3-dimethylbut-2-enedioic acid
CID 173437060
(213C)pent-4-en-2-one
CID 173180315
acetic acid;but-1-ene
CID 88520349
ethene;3-ethenyl-2-methylpenta-2,4-dienoic acid
CID 87267280
4-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3-ethyl-2-methylhepta-2,6-dienoic acid
CID 173220962
4-(dimethylamino)-2-methylhept-6-en-3-one
CID 10821021
N-ethyl-N-methylbut-3-enamide
CID 23466641

Frequently Asked Questions

What is the IUPAC name of 3-[1-(dimethylamino)propyl]-2-methylhexa-2,5-dienoic acid?
The IUPAC name of 3-[1-(dimethylamino)propyl]-2-methylhexa-2,5-dienoic acid (CID 173079317) is 3-[1-(dimethylamino)propyl]-2-methylhexa-2,5-dienoic acid.
What is the SMILES notation for 3-[1-(dimethylamino)propyl]-2-methylhexa-2,5-dienoic acid?
The canonical SMILES for 3-[1-(dimethylamino)propyl]-2-methylhexa-2,5-dienoic acid is C=CCC(=C(C)C(=O)O)C(CC)N(C)C.
What is the InChIKey of 3-[1-(dimethylamino)propyl]-2-methylhexa-2,5-dienoic acid?
The InChIKey is NMNAKXVYLPYTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-6-8-10(9(3)12(14)15)11(7-2)13(4)5/h6,11H,1,7-8H2,2-5H3,(H,14,15).
What are the key properties of 3-[1-(dimethylamino)propyl]-2-methylhexa-2,5-dienoic acid?
3-[1-(dimethylamino)propyl]-2-methylhexa-2,5-dienoic acid has a molecular weight of 211.30 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 3-[1-(dimethylamino)propyl]-2-methylhexa-2,5-dienoic acid is sourced from PubChem (CID 173079317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).