[(2E,4E)-hexa-2,4-dienyl] but-2-ynoate

C10H12O2 — CID 12715034

IUPAC[(2E,4E)-hexa-2,4-dienyl] but-2-ynoate
SMILESCC#CC(=O)OC/C=C/C=C/C
InChIInChI=1S/C10H12O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-7H,9H2,1-2H3/b5-3+,7-6+
InChIKeyQRPDLCKCSLSBPK-TWTPFVCWSA-N
MW164.20 g/mol
LogP1.69
Rot. Bonds3

About [(2E,4E)-hexa-2,4-dienyl] but-2-ynoate

[(2E,4E)-hexa-2,4-dienyl] but-2-ynoate (PubChem CID 12715034) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is [(2E,4E)-hexa-2,4-dienyl] but-2-ynoate.

Molecular Properties

Compound Name[(2E,4E)-hexa-2,4-dienyl] but-2-ynoate
PubChem CID12715034
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name[(2E,4E)-hexa-2,4-dienyl] but-2-ynoate
SMILESCC#CC(=O)OC/C=C/C=C/C
InChIInChI=1S/C10H12O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-7H,9H2,1-2H3/b5-3+,7-6+
InChIKeyQRPDLCKCSLSBPK-TWTPFVCWSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

hexa-2,4-dienyl (E)-but-2-enoate
CID 139967113
hexa-2,4-dienyl hexa-2,4-dienoate
CID 90852778
[(2E,4Z)-hexa-2,4-dienyl] (2R)-2-chloropropanoate
CID 92527031
but-2-enyl prop-2-enoate;but-2-ynoic acid
CID 175408783
4-[(2E,4E)-hexa-2,4-dienoxy]-4-oxobutanoate
CID 18755149
hexa-2,4-dienyl dodecanoate
CID 90722785
propyl but-2-ynoate
CID 22481182
1-O-[(2E,4E)-hexa-2,4-dienyl] 4-O-[(E)-4-methoxy-4-oxobut-2-enyl] butanedioate
CID 15247866
[(2E,4E)-hepta-2,4-dienyl] (E)-2-methylbut-2-enoate
CID 91698107
hexa-2,4-dienyl 3,4,5-trihydroxybenzoate
CID 91200683
[(E)-but-2-enyl] pent-4-ynoate
CID 14112484
[(2Z,4Z)-hexa-2,4-dienyl] sulfamate
CID 134484581

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-hexa-2,4-dienyl] but-2-ynoate?
The IUPAC name of [(2E,4E)-hexa-2,4-dienyl] but-2-ynoate (CID 12715034) is [(2E,4E)-hexa-2,4-dienyl] but-2-ynoate.
What is the SMILES notation for [(2E,4E)-hexa-2,4-dienyl] but-2-ynoate?
The canonical SMILES for [(2E,4E)-hexa-2,4-dienyl] but-2-ynoate is CC#CC(=O)OC/C=C/C=C/C.
What is the InChIKey of [(2E,4E)-hexa-2,4-dienyl] but-2-ynoate?
The InChIKey is QRPDLCKCSLSBPK-TWTPFVCWSA-N. The full InChI is InChI=1S/C10H12O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-7H,9H2,1-2H3/b5-3+,7-6+.
What are the key properties of [(2E,4E)-hexa-2,4-dienyl] but-2-ynoate?
[(2E,4E)-hexa-2,4-dienyl] but-2-ynoate has a molecular weight of 164.20 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-hexa-2,4-dienyl] but-2-ynoate is sourced from PubChem (CID 12715034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).