4-hexoxycarbonylpenta-2,4-dienoic acid

C12H18O4 — CID 54259097

IUPAC4-hexoxycarbonylpenta-2,4-dienoic acid
SMILESC=C(C=CC(=O)O)C(=O)OCCCCCC
InChIInChI=1S/C12H18O4/c1-3-4-5-6-9-16-12(15)10(2)7-8-11(13)14/h7-8H,2-6,9H2,1H3,(H,13,14)
InChIKeyRCEWSAHIIPVNEU-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.31
Rot. Bonds8

About 4-hexoxycarbonylpenta-2,4-dienoic acid

4-hexoxycarbonylpenta-2,4-dienoic acid (PubChem CID 54259097) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 4-hexoxycarbonylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name4-hexoxycarbonylpenta-2,4-dienoic acid
PubChem CID54259097
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name4-hexoxycarbonylpenta-2,4-dienoic acid
SMILESC=C(C=CC(=O)O)C(=O)OCCCCCC
InChIInChI=1S/C12H18O4/c1-3-4-5-6-9-16-12(15)10(2)7-8-11(13)14/h7-8H,2-6,9H2,1H3,(H,13,14)
InChIKeyRCEWSAHIIPVNEU-UHFFFAOYSA-N
XLogP2.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

buta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid
CID 88761421
4-butoxycarbonylpenta-2,4-dienoic acid;ethenyl acetate
CID 87783629
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
CID 174523297
4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
CID 158282603
(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
CID 87872279
potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid
CID 173069709
sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride
CID 173139004
octadecyl 2-hydroxybut-2-enoate
CID 141498457
dioctyl 2,3-dimethylidenebutanedioate
CID 140613144
1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate
CID 139708320

Frequently Asked Questions

What is the IUPAC name of 4-hexoxycarbonylpenta-2,4-dienoic acid?
The IUPAC name of 4-hexoxycarbonylpenta-2,4-dienoic acid (CID 54259097) is 4-hexoxycarbonylpenta-2,4-dienoic acid.
What is the SMILES notation for 4-hexoxycarbonylpenta-2,4-dienoic acid?
The canonical SMILES for 4-hexoxycarbonylpenta-2,4-dienoic acid is C=C(C=CC(=O)O)C(=O)OCCCCCC.
What is the InChIKey of 4-hexoxycarbonylpenta-2,4-dienoic acid?
The InChIKey is RCEWSAHIIPVNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-4-5-6-9-16-12(15)10(2)7-8-11(13)14/h7-8H,2-6,9H2,1H3,(H,13,14).
What are the key properties of 4-hexoxycarbonylpenta-2,4-dienoic acid?
4-hexoxycarbonylpenta-2,4-dienoic acid has a molecular weight of 226.27 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxycarbonylpenta-2,4-dienoic acid is sourced from PubChem (CID 54259097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).