3-amino-2-prop-2-enylhexa-2,5-dienoic acid

C9H13NO2 — CID 87149470

IUPAC3-amino-2-prop-2-enylhexa-2,5-dienoic acid
SMILESC=CCC(N)=C(CC=C)C(=O)O
InChIInChI=1S/C9H13NO2/c1-3-5-7(9(11)12)8(10)6-4-2/h3-4H,1-2,5-6,10H2,(H,11,12)
InChIKeySATMTXOXSPOMMC-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.44
Rot. Bonds5

About 3-amino-2-prop-2-enylhexa-2,5-dienoic acid

3-amino-2-prop-2-enylhexa-2,5-dienoic acid (PubChem CID 87149470) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-amino-2-prop-2-enylhexa-2,5-dienoic acid.

Molecular Properties

Compound Name3-amino-2-prop-2-enylhexa-2,5-dienoic acid
PubChem CID87149470
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-amino-2-prop-2-enylhexa-2,5-dienoic acid
SMILESC=CCC(N)=C(CC=C)C(=O)O
InChIInChI=1S/C9H13NO2/c1-3-5-7(9(11)12)8(10)6-4-2/h3-4H,1-2,5-6,10H2,(H,11,12)
InChIKeySATMTXOXSPOMMC-UHFFFAOYSA-N
XLogP1.44
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.44
H-Bond Donors ≤ 52
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

(E)-2,3-bis(prop-2-enyl)but-2-enedioic acid
CID 87162043
2-[hydroperoxy(hydroxy)methylidene]pent-4-enoic acid
CID 173434225
(2Z)-3-prop-2-enoxycarbonyl-2-prop-2-enylhexa-2,5-dienoic acid
CID 67788544
bis(prop-2-enyl) (Z)-but-2-enedioate;(Z)-2,3-bis(prop-2-enyl)but-2-enedioic acid
CID 119024225
2-(1-fluoroethylidene)pent-4-enoic acid
CID 87744885
3-[2-(dimethylamino)ethyl]-2-prop-2-enylpenta-2,4-dienoic acid
CID 174755291
2-pentyl-3-prop-2-enylbut-2-enedioic acid
CID 173366116
sodium;but-3-enamide;hydride
CID 175440454
4-aminonona-1,4,8-trien-5-ol
CID 173334614
ethene;2-methylidenepent-4-enoic acid
CID 174232070
2-(carbamoyloxymethylidene)pent-4-enoic acid
CID 88769246
methyl 2-(1-aminoethylidene)pent-4-enoate
CID 173444359

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-prop-2-enylhexa-2,5-dienoic acid?
The IUPAC name of 3-amino-2-prop-2-enylhexa-2,5-dienoic acid (CID 87149470) is 3-amino-2-prop-2-enylhexa-2,5-dienoic acid.
What is the SMILES notation for 3-amino-2-prop-2-enylhexa-2,5-dienoic acid?
The canonical SMILES for 3-amino-2-prop-2-enylhexa-2,5-dienoic acid is C=CCC(N)=C(CC=C)C(=O)O.
What is the InChIKey of 3-amino-2-prop-2-enylhexa-2,5-dienoic acid?
The InChIKey is SATMTXOXSPOMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-5-7(9(11)12)8(10)6-4-2/h3-4H,1-2,5-6,10H2,(H,11,12).
What are the key properties of 3-amino-2-prop-2-enylhexa-2,5-dienoic acid?
3-amino-2-prop-2-enylhexa-2,5-dienoic acid has a molecular weight of 167.21 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-prop-2-enylhexa-2,5-dienoic acid is sourced from PubChem (CID 87149470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).