cyclohexa-1,3-dien-1-yl (2E,4E)-hexa-2,4-dienoate

C12H14O2 — CID 145320664

IUPACcyclohexa-1,3-dien-1-yl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OC1=CC=CCC1
InChIInChI=1S/C12H14O2/c1-2-3-5-10-12(13)14-11-8-6-4-7-9-11/h2-6,8,10H,7,9H2,1H3/b3-2+,10-5+
InChIKeyCHFNTFZDIBIWRY-XPQLPGEHSA-N
MW190.24 g/mol
LogP2.90
Rot. Bonds3

About cyclohexa-1,3-dien-1-yl (2E,4E)-hexa-2,4-dienoate

cyclohexa-1,3-dien-1-yl (2E,4E)-hexa-2,4-dienoate (PubChem CID 145320664) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yl (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yl (2E,4E)-hexa-2,4-dienoate
PubChem CID145320664
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Namecyclohexa-1,3-dien-1-yl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OC1=CC=CCC1
InChIInChI=1S/C12H14O2/c1-2-3-5-10-12(13)14-11-8-6-4-7-9-11/h2-6,8,10H,7,9H2,1H3/b3-2+,10-5+
InChIKeyCHFNTFZDIBIWRY-XPQLPGEHSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dicyclopenta-1,3-dien-1-yl (E)-but-2-enedioate
CID 18347223
cyclohexa-1,3-dien-1-yl N,N-di(propan-2-yl)carbamate
CID 132505945
cyclohexa-1,3-dien-1-yl furan-3-carboxylate
CID 67153177
2-O-cyclohexa-1,3-dien-1-yl 1-O-prop-2-ynyl oxalate
CID 118198486
cyclohexa-1,3-dien-1-yl benzoate;propyl formate
CID 174942996
potassium;sodium;[(2E,4E)-hexa-2,4-dienoyl] (2E,4E)-hexa-2,4-dieneperoxoate;hydride
CID 173044969
2-hexa-2,4-dienoyloxyethyl hexa-2,4-dienoate
CID 54422088
potassium;hydride;methyl (2E,4E)-hexa-2,4-dienoate
CID 173249378
potassium;(2E,4E)-hexa-2,4-dieneperoxoic acid;hydride
CID 174428854
[4-[(2E,4E)-hexa-2,4-dienoyl]oxycyclohexyl] (2E,4E)-hexa-2,4-dienoate
CID 74220898
ethane;(7-methylcyclohepta-1,3,6-trien-1-yl) (Z)-but-2-enoate
CID 142062038
[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexa-2,4-dienoate
CID 72829602

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yl (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of cyclohexa-1,3-dien-1-yl (2E,4E)-hexa-2,4-dienoate (CID 145320664) is cyclohexa-1,3-dien-1-yl (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for cyclohexa-1,3-dien-1-yl (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for cyclohexa-1,3-dien-1-yl (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OC1=CC=CCC1.
What is the InChIKey of cyclohexa-1,3-dien-1-yl (2E,4E)-hexa-2,4-dienoate?
The InChIKey is CHFNTFZDIBIWRY-XPQLPGEHSA-N. The full InChI is InChI=1S/C12H14O2/c1-2-3-5-10-12(13)14-11-8-6-4-7-9-11/h2-6,8,10H,7,9H2,1H3/b3-2+,10-5+.
What are the key properties of cyclohexa-1,3-dien-1-yl (2E,4E)-hexa-2,4-dienoate?
cyclohexa-1,3-dien-1-yl (2E,4E)-hexa-2,4-dienoate has a molecular weight of 190.24 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-yl (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 145320664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).