ethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid

C13H24O3 — CID 142066464

IUPACethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid
SMILESC=C/C=C\C(=C/C)C(O)C(=O)O.CC.CC
InChIInChI=1S/C9H12O3.2C2H6/c1-3-5-6-7(4-2)8(10)9(11)12;2*1-2/h3-6,8,10H,1H2,2H3,(H,11,12);2*1-2H3/b6-5-,7-4+;;
InChIKeySAQKZCSSFOSKET-DORRUZTLSA-N
MW228.33 g/mol
LogP3.17
Rot. Bonds4

About ethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid

ethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid (PubChem CID 142066464) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is ethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid.

Molecular Properties

Compound Nameethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid
PubChem CID142066464
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Nameethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid
SMILESC=C/C=C\C(=C/C)C(O)C(=O)O.CC.CC
InChIInChI=1S/C9H12O3.2C2H6/c1-3-5-6-7(4-2)8(10)9(11)12;2*1-2/h3-6,8,10H,1H2,2H3,(H,11,12);2*1-2H3/b6-5-,7-4+;;
InChIKeySAQKZCSSFOSKET-DORRUZTLSA-N
XLogP3.17
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid?
The IUPAC name of ethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid (CID 142066464) is ethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid.
What is the SMILES notation for ethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid?
The canonical SMILES for ethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid is C=C/C=C\C(=C/C)C(O)C(=O)O.CC.CC.
What is the InChIKey of ethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid?
The InChIKey is SAQKZCSSFOSKET-DORRUZTLSA-N. The full InChI is InChI=1S/C9H12O3.2C2H6/c1-3-5-6-7(4-2)8(10)9(11)12;2*1-2/h3-6,8,10H,1H2,2H3,(H,11,12);2*1-2H3/b6-5-,7-4+;;.
What are the key properties of ethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid?
ethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid has a molecular weight of 228.33 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid is sourced from PubChem (CID 142066464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).