hexa-2,4-dienyl hexa-2,4-dienoate

C12H16O2 — CID 90852778

IUPAChexa-2,4-dienyl hexa-2,4-dienoate
SMILESCC=CC=CCOC(=O)C=CC=CC
InChIInChI=1S/C12H16O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-10H,11H2,1-2H3
InChIKeyHXKQCBFIBHFQAE-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.79
Rot. Bonds5

About hexa-2,4-dienyl hexa-2,4-dienoate

hexa-2,4-dienyl hexa-2,4-dienoate (PubChem CID 90852778) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is hexa-2,4-dienyl hexa-2,4-dienoate.

Molecular Properties

Compound Namehexa-2,4-dienyl hexa-2,4-dienoate
PubChem CID90852778
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Namehexa-2,4-dienyl hexa-2,4-dienoate
SMILESCC=CC=CCOC(=O)C=CC=CC
InChIInChI=1S/C12H16O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-10H,11H2,1-2H3
InChIKeyHXKQCBFIBHFQAE-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.79
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

hexa-2,4-dienyl (E)-but-2-enoate
CID 139967113
2-hexa-2,4-dienoyloxyethyl hexa-2,4-dienoate
CID 54422088
chloromethyl (2E,4E)-hexa-2,4-dienoate
CID 88646612
2-hexa-2,4-dienoyloxyacetic acid
CID 90794032
1-O-[(2E,4E)-hexa-2,4-dienyl] 4-O-[(E)-4-methoxy-4-oxobut-2-enyl] butanedioate
CID 15247866
[(2E,4Z)-hexa-2,4-dienyl] (2R)-2-chloropropanoate
CID 92527031
butyl (2Z,4E)-hexa-2,4-dienoate
CID 92529716
methyl (2E,4E,8Z,10E,12E)-tetradeca-2,4,8,10,12-pentaenoate
CID 139599901
2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate
CID 101257475
4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate
CID 102248901
[(E)-but-2-enoyl] 4-[(E)-but-2-enoyl]oxybut-2-enoate
CID 173248940
(2-ethoxy-2-oxoethyl) (2E,4E)-hexa-2,4-dienoate
CID 88693604

Frequently Asked Questions

What is the IUPAC name of hexa-2,4-dienyl hexa-2,4-dienoate?
The IUPAC name of hexa-2,4-dienyl hexa-2,4-dienoate (CID 90852778) is hexa-2,4-dienyl hexa-2,4-dienoate.
What is the SMILES notation for hexa-2,4-dienyl hexa-2,4-dienoate?
The canonical SMILES for hexa-2,4-dienyl hexa-2,4-dienoate is CC=CC=CCOC(=O)C=CC=CC.
What is the InChIKey of hexa-2,4-dienyl hexa-2,4-dienoate?
The InChIKey is HXKQCBFIBHFQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-10H,11H2,1-2H3.
What are the key properties of hexa-2,4-dienyl hexa-2,4-dienoate?
hexa-2,4-dienyl hexa-2,4-dienoate has a molecular weight of 192.26 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-2,4-dienyl hexa-2,4-dienoate is sourced from PubChem (CID 90852778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).