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

C9H12O3 — CID 142066465

IUPAC(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid
SMILESC=C/C=C\C(=C/C)C(O)C(=O)O
InChIInChI=1S/C9H12O3/c1-3-5-6-7(4-2)8(10)9(11)12/h3-6,8,10H,1H2,2H3,(H,11,12)/b6-5-,7-4+
InChIKeyDMQQQPXQEGZRQG-IUQJDUBZSA-N
MW168.19 g/mol
LogP1.12
Rot. Bonds4

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

(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid (PubChem CID 142066465) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid.

Molecular Properties

Compound Name(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid
PubChem CID142066465
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid
SMILESC=C/C=C\C(=C/C)C(O)C(=O)O
InChIInChI=1S/C9H12O3/c1-3-5-6-7(4-2)8(10)9(11)12/h3-6,8,10H,1H2,2H3,(H,11,12)/b6-5-,7-4+
InChIKeyDMQQQPXQEGZRQG-IUQJDUBZSA-N
XLogP1.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E,4Z)-2-(aminomethyl)-3-ethylidenehepta-4,6-dienoic acid
CID 143110029
ethane;methane;(3Z,5Z)-5-propan-2-ylhepta-1,3,5-triene
CID 144723819
ethane;ethyl (3S,4E,5Z)-4-ethylidene-3-hydroxyocta-5,7-dienoate
CID 145420961
(2E,3Z)-2-ethylidene-1-phenylhexa-3,5-dien-1-ol
CID 134199726
(2R,4Z,5Z)-2-amino-4-ethylideneocta-5,7-dienoic acid
CID 146649344
(3Z,5E)-5-[chloro(fluoro)methyl]hepta-1,3,5-triene
CID 145158444
2-methyl-3-methylidenehepta-4,6-dienoic acid
CID 123881666
3-ethylidenehepta-4,6-dienoic acid
CID 90984138
3-ethylidenehepta-4,6-dien-2-ylbenzene
CID 123397976
2,3-dihydroxybutanedioic acid;prop-1-ene
CID 172844787
(E)-2,3-dihydroxypent-3-enoic acid
CID 173482336
[(5E,6Z)-5-ethylidenenona-6,8-dien-4-yl] butanoate
CID 176968021

Frequently Asked Questions

What is the IUPAC name of (3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid?
The IUPAC name of (3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid (CID 142066465) is (3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid.
What is the SMILES notation for (3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid?
The canonical SMILES for (3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid is C=C/C=C\C(=C/C)C(O)C(=O)O.
What is the InChIKey of (3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid?
The InChIKey is DMQQQPXQEGZRQG-IUQJDUBZSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-5-6-7(4-2)8(10)9(11)12/h3-6,8,10H,1H2,2H3,(H,11,12)/b6-5-,7-4+.
What are the key properties of (3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid?
(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid has a molecular weight of 168.19 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid is sourced from PubChem (CID 142066465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).