[(3E,5Z)-hepta-1,3,5-trien-4-yl] prop-2-enoate

C10H12O2 — CID 118422055

IUPAC[(3E,5Z)-hepta-1,3,5-trien-4-yl] prop-2-enoate
SMILESC=C/C=C(\C=C/C)OC(=O)C=C
InChIInChI=1S/C10H12O2/c1-4-7-9(8-5-2)12-10(11)6-3/h4-8H,1,3H2,2H3/b8-5-,9-7+
InChIKeyHMDUNPFIQOLCRL-ANVCMGODSA-N
MW164.20 g/mol
LogP2.36
Rot. Bonds4

About [(3E,5Z)-hepta-1,3,5-trien-4-yl] prop-2-enoate

[(3E,5Z)-hepta-1,3,5-trien-4-yl] prop-2-enoate (PubChem CID 118422055) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is [(3E,5Z)-hepta-1,3,5-trien-4-yl] prop-2-enoate.

Molecular Properties

Compound Name[(3E,5Z)-hepta-1,3,5-trien-4-yl] prop-2-enoate
PubChem CID118422055
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name[(3E,5Z)-hepta-1,3,5-trien-4-yl] prop-2-enoate
SMILESC=C/C=C(\C=C/C)OC(=O)C=C
InChIInChI=1S/C10H12O2/c1-4-7-9(8-5-2)12-10(11)6-3/h4-8H,1,3H2,2H3/b8-5-,9-7+
InChIKeyHMDUNPFIQOLCRL-ANVCMGODSA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E,5Z)-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyhepta-1,3,5-triene
CID 143508019
[(2E,4Z)-hepta-2,4,6-trien-3-yl] [(2Z,4E,6Z)-octa-2,4,6-trien-4-yl] carbonate
CID 146390791
1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]ethanone
CID 139496919
[(Z)-1-chloroprop-1-enyl] prop-2-enoate
CID 88621042
acetyl prop-2-enoate;ethene
CID 157340658
methyl 2-prop-1-enylpenta-2,4-dienoate
CID 123933985
[(E)-2-oxopent-3-enyl] prop-2-enoate
CID 141312744
2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl prop-2-enoate
CID 154687080
ethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-one
CID 142285678
ethane;[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-methylborane
CID 142048530
[(3E)-hepta-1,3,5-trien-4-yl]oxybenzene
CID 142809122
[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphosphane
CID 134424390

Frequently Asked Questions

What is the IUPAC name of [(3E,5Z)-hepta-1,3,5-trien-4-yl] prop-2-enoate?
The IUPAC name of [(3E,5Z)-hepta-1,3,5-trien-4-yl] prop-2-enoate (CID 118422055) is [(3E,5Z)-hepta-1,3,5-trien-4-yl] prop-2-enoate.
What is the SMILES notation for [(3E,5Z)-hepta-1,3,5-trien-4-yl] prop-2-enoate?
The canonical SMILES for [(3E,5Z)-hepta-1,3,5-trien-4-yl] prop-2-enoate is C=C/C=C(\C=C/C)OC(=O)C=C.
What is the InChIKey of [(3E,5Z)-hepta-1,3,5-trien-4-yl] prop-2-enoate?
The InChIKey is HMDUNPFIQOLCRL-ANVCMGODSA-N. The full InChI is InChI=1S/C10H12O2/c1-4-7-9(8-5-2)12-10(11)6-3/h4-8H,1,3H2,2H3/b8-5-,9-7+.
What are the key properties of [(3E,5Z)-hepta-1,3,5-trien-4-yl] prop-2-enoate?
[(3E,5Z)-hepta-1,3,5-trien-4-yl] prop-2-enoate has a molecular weight of 164.20 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5Z)-hepta-1,3,5-trien-4-yl] prop-2-enoate is sourced from PubChem (CID 118422055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).