ethane;(3Z,5Z)-2-methylidenehepta-3,5-dienoic acid

C12H22O2 — CID 176938784

IUPACethane;(3Z,5Z)-2-methylidenehepta-3,5-dienoic acid
SMILESC=C(/C=C\C=C/C)C(=O)O.CC.CC
InChIInChI=1S/C8H10O2.2C2H6/c1-3-4-5-6-7(2)8(9)10;2*1-2/h3-6H,2H2,1H3,(H,9,10);2*1-2H3/b4-3-,6-5-;;
InChIKeyQCPORZLHZNBNRH-QNQCLSKXSA-N
MW198.31 g/mol
LogP3.81
Rot. Bonds3

About ethane;(3Z,5Z)-2-methylidenehepta-3,5-dienoic acid

ethane;(3Z,5Z)-2-methylidenehepta-3,5-dienoic acid (PubChem CID 176938784) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethane;(3Z,5Z)-2-methylidenehepta-3,5-dienoic acid.

Molecular Properties

Compound Nameethane;(3Z,5Z)-2-methylidenehepta-3,5-dienoic acid
PubChem CID176938784
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethane;(3Z,5Z)-2-methylidenehepta-3,5-dienoic acid
SMILESC=C(/C=C\C=C/C)C(=O)O.CC.CC
InChIInChI=1S/C8H10O2.2C2H6/c1-3-4-5-6-7(2)8(9)10;2*1-2/h3-6H,2H2,1H3,(H,9,10);2*1-2H3/b4-3-,6-5-;;
InChIKeyQCPORZLHZNBNRH-QNQCLSKXSA-N
XLogP3.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;(3Z,5Z)-2-methylidenehepta-3,5-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;(5Z,7Z)-4-methylidenenona-5,7-dien-3-one
CID 177053569
(3Z,7Z)-2,5,6,9-tetramethylidenedeca-3,7-dienedioic acid
CID 142923981
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
hexa-2,4-dienoic acid;prop-1-ene
CID 158512796
2-methylidenehexa-3,5-dienoic acid;hydrate
CID 87513549
hexacosapotassium;tris(hexa-2,4-dienoic acid)
CID 173324398
hexa-2,4-dienoic acid;sulfane
CID 173071228
bis((2E,4E)-hexa-2,4-dienoic acid);hydrate
CID 175549543
henhexacontapotassium;hexakis(hexa-2,4-dienoic acid)
CID 173299279
(2E,4E)-hexa-2,4-dienoic acid;neodymium
CID 175104314
(3Z,5Z)-N-methoxy-2-methylidenehepta-3,5-dienamide
CID 170032063
ethane;(3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoic acid
CID 142813071

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5Z)-2-methylidenehepta-3,5-dienoic acid?
The IUPAC name of ethane;(3Z,5Z)-2-methylidenehepta-3,5-dienoic acid (CID 176938784) is ethane;(3Z,5Z)-2-methylidenehepta-3,5-dienoic acid.
What is the SMILES notation for ethane;(3Z,5Z)-2-methylidenehepta-3,5-dienoic acid?
The canonical SMILES for ethane;(3Z,5Z)-2-methylidenehepta-3,5-dienoic acid is C=C(/C=C\C=C/C)C(=O)O.CC.CC.
What is the InChIKey of ethane;(3Z,5Z)-2-methylidenehepta-3,5-dienoic acid?
The InChIKey is QCPORZLHZNBNRH-QNQCLSKXSA-N. The full InChI is InChI=1S/C8H10O2.2C2H6/c1-3-4-5-6-7(2)8(9)10;2*1-2/h3-6H,2H2,1H3,(H,9,10);2*1-2H3/b4-3-,6-5-;;.
What are the key properties of ethane;(3Z,5Z)-2-methylidenehepta-3,5-dienoic acid?
ethane;(3Z,5Z)-2-methylidenehepta-3,5-dienoic acid has a molecular weight of 198.31 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5Z)-2-methylidenehepta-3,5-dienoic acid is sourced from PubChem (CID 176938784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).