(2Z,4Z)-3-(dimethylamino)-2-[(3E)-3-hydroxyhexa-1,3-dien-2-yl]hepta-2,4-dienoic acid

C15H23NO3 — CID 143619926

IUPAC(2Z,4Z)-3-(dimethylamino)-2-[(3E)-3-hydroxyhexa-1,3-dien-2-yl]hepta-2,4-dienoic acid
SMILESC=C(/C(C(=O)O)=C(\C=C/CC)N(C)C)/C(O)=C\CC
InChIInChI=1S/C15H23NO3/c1-6-8-10-12(16(4)5)14(15(18)19)11(3)13(17)9-7-2/h8-10,17H,3,6-7H2,1-2,4-5H3,(H,18,19)/b10-8-,13-9+,14-12-
InChIKeyOSDVECBBFIXQDA-WGPNRIAESA-N
MW265.35 g/mol
LogP3.26
Rot. Bonds7

About (2Z,4Z)-3-(dimethylamino)-2-[(3E)-3-hydroxyhexa-1,3-dien-2-yl]hepta-2,4-dienoic acid

(2Z,4Z)-3-(dimethylamino)-2-[(3E)-3-hydroxyhexa-1,3-dien-2-yl]hepta-2,4-dienoic acid (PubChem CID 143619926) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is (2Z,4Z)-3-(dimethylamino)-2-[(3E)-3-hydroxyhexa-1,3-dien-2-yl]hepta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4Z)-3-(dimethylamino)-2-[(3E)-3-hydroxyhexa-1,3-dien-2-yl]hepta-2,4-dienoic acid
PubChem CID143619926
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name(2Z,4Z)-3-(dimethylamino)-2-[(3E)-3-hydroxyhexa-1,3-dien-2-yl]hepta-2,4-dienoic acid
SMILESC=C(/C(C(=O)O)=C(\C=C/CC)N(C)C)/C(O)=C\CC
InChIInChI=1S/C15H23NO3/c1-6-8-10-12(16(4)5)14(15(18)19)11(3)13(17)9-7-2/h8-10,17H,3,6-7H2,1-2,4-5H3,(H,18,19)/b10-8-,13-9+,14-12-
InChIKeyOSDVECBBFIXQDA-WGPNRIAESA-N
XLogP3.26
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-3-(dimethylamino)-2-[(3E)-3-hydroxyhexa-1,3-dien-2-yl]hepta-2,4-dienoic acid?
The IUPAC name of (2Z,4Z)-3-(dimethylamino)-2-[(3E)-3-hydroxyhexa-1,3-dien-2-yl]hepta-2,4-dienoic acid (CID 143619926) is (2Z,4Z)-3-(dimethylamino)-2-[(3E)-3-hydroxyhexa-1,3-dien-2-yl]hepta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4Z)-3-(dimethylamino)-2-[(3E)-3-hydroxyhexa-1,3-dien-2-yl]hepta-2,4-dienoic acid?
The canonical SMILES for (2Z,4Z)-3-(dimethylamino)-2-[(3E)-3-hydroxyhexa-1,3-dien-2-yl]hepta-2,4-dienoic acid is C=C(/C(C(=O)O)=C(\C=C/CC)N(C)C)/C(O)=C\CC.
What is the InChIKey of (2Z,4Z)-3-(dimethylamino)-2-[(3E)-3-hydroxyhexa-1,3-dien-2-yl]hepta-2,4-dienoic acid?
The InChIKey is OSDVECBBFIXQDA-WGPNRIAESA-N. The full InChI is InChI=1S/C15H23NO3/c1-6-8-10-12(16(4)5)14(15(18)19)11(3)13(17)9-7-2/h8-10,17H,3,6-7H2,1-2,4-5H3,(H,18,19)/b10-8-,13-9+,14-12-.
What are the key properties of (2Z,4Z)-3-(dimethylamino)-2-[(3E)-3-hydroxyhexa-1,3-dien-2-yl]hepta-2,4-dienoic acid?
(2Z,4Z)-3-(dimethylamino)-2-[(3E)-3-hydroxyhexa-1,3-dien-2-yl]hepta-2,4-dienoic acid has a molecular weight of 265.35 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-3-(dimethylamino)-2-[(3E)-3-hydroxyhexa-1,3-dien-2-yl]hepta-2,4-dienoic acid is sourced from PubChem (CID 143619926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).