ethane;(4Z,5Z)-4-ethylidene-2-oxoocta-5,7-dienoic acid

C12H18O3 — CID 143265968

IUPACethane;(4Z,5Z)-4-ethylidene-2-oxoocta-5,7-dienoic acid
SMILESC=C/C=C\C(=C/C)CC(=O)C(=O)O.CC
InChIInChI=1S/C10H12O3.C2H6/c1-3-5-6-8(4-2)7-9(11)10(12)13;1-2/h3-6H,1,7H2,2H3,(H,12,13);1-2H3/b6-5-,8-4+;
InChIKeyXWKPQJBBTNLJFM-KCWJKURDSA-N
MW210.27 g/mol
LogP2.74
Rot. Bonds5

About ethane;(4Z,5Z)-4-ethylidene-2-oxoocta-5,7-dienoic acid

ethane;(4Z,5Z)-4-ethylidene-2-oxoocta-5,7-dienoic acid (PubChem CID 143265968) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethane;(4Z,5Z)-4-ethylidene-2-oxoocta-5,7-dienoic acid.

Molecular Properties

Compound Nameethane;(4Z,5Z)-4-ethylidene-2-oxoocta-5,7-dienoic acid
PubChem CID143265968
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethane;(4Z,5Z)-4-ethylidene-2-oxoocta-5,7-dienoic acid
SMILESC=C/C=C\C(=C/C)CC(=O)C(=O)O.CC
InChIInChI=1S/C10H12O3.C2H6/c1-3-5-6-8(4-2)7-9(11)10(12)13;1-2/h3-6H,1,7H2,2H3,(H,12,13);1-2H3/b6-5-,8-4+;
InChIKeyXWKPQJBBTNLJFM-KCWJKURDSA-N
XLogP2.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethylidenehepta-4,6-dienoic acid
CID 90984138
ethane;(3Z,5Z)-5-ethylhepta-1,3,5-triene
CID 145142585
ethane;(3Z,4Z)-3-ethylidene-1-(4-hydroxyphenyl)hepta-4,6-dien-1-one
CID 142823249
(2R,4Z,5Z)-2-amino-4-ethylideneocta-5,7-dienoic acid
CID 146649344
N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]acetamide
CID 122535321
(3Z,5Z)-5-ethylhepta-1,3,5-triene;methane
CID 143680457
(4Z,5Z)-4-ethylideneocta-5,7-dien-1-ol
CID 89317251
2-[[(4Z,5Z)-4-ethylideneocta-5,7-dienoyl]amino]pentanedioic acid
CID 145377840
N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]butanamide
CID 167457562
ethane;(4Z,5Z)-4-ethylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]octa-5,7-dienoic acid
CID 143072662
(3Z,5Z)-5-ethylidenedodeca-1,3-diene
CID 143713569
ethyl [(2E,3Z)-2-ethylidenehexa-3,5-dienyl] carbonate
CID 142095752

Frequently Asked Questions

What is the IUPAC name of ethane;(4Z,5Z)-4-ethylidene-2-oxoocta-5,7-dienoic acid?
The IUPAC name of ethane;(4Z,5Z)-4-ethylidene-2-oxoocta-5,7-dienoic acid (CID 143265968) is ethane;(4Z,5Z)-4-ethylidene-2-oxoocta-5,7-dienoic acid.
What is the SMILES notation for ethane;(4Z,5Z)-4-ethylidene-2-oxoocta-5,7-dienoic acid?
The canonical SMILES for ethane;(4Z,5Z)-4-ethylidene-2-oxoocta-5,7-dienoic acid is C=C/C=C\C(=C/C)CC(=O)C(=O)O.CC.
What is the InChIKey of ethane;(4Z,5Z)-4-ethylidene-2-oxoocta-5,7-dienoic acid?
The InChIKey is XWKPQJBBTNLJFM-KCWJKURDSA-N. The full InChI is InChI=1S/C10H12O3.C2H6/c1-3-5-6-8(4-2)7-9(11)10(12)13;1-2/h3-6H,1,7H2,2H3,(H,12,13);1-2H3/b6-5-,8-4+;.
What are the key properties of ethane;(4Z,5Z)-4-ethylidene-2-oxoocta-5,7-dienoic acid?
ethane;(4Z,5Z)-4-ethylidene-2-oxoocta-5,7-dienoic acid has a molecular weight of 210.27 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4Z,5Z)-4-ethylidene-2-oxoocta-5,7-dienoic acid is sourced from PubChem (CID 143265968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).