ethyl hepta-2,4-dienoate

C9H14O2 — CID 54483010

IUPACethyl hepta-2,4-dienoate
SMILESCCC=CC=CC(=O)OCC
InChIInChI=1S/C9H14O2/c1-3-5-6-7-8-9(10)11-4-2/h5-8H,3-4H2,1-2H3
InChIKeyXQILWIDABNBQOJ-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.07
Rot. Bonds4

About ethyl hepta-2,4-dienoate

ethyl hepta-2,4-dienoate (PubChem CID 54483010) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is ethyl hepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl hepta-2,4-dienoate
PubChem CID54483010
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Nameethyl hepta-2,4-dienoate
SMILESCCC=CC=CC(=O)OCC
InChIInChI=1S/C9H14O2/c1-3-5-6-7-8-9(10)11-4-2/h5-8H,3-4H2,1-2H3
InChIKeyXQILWIDABNBQOJ-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.07
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

ethyl (Z)-pent-2-enoate
CID 11332473
ethyl (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoate
CID 25010677
(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
CID 15576075
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
ethyl deca-2,4-dienoate;ethyl (2E,4Z)-deca-2,4-dienoate
CID 87304480
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (2E)-nona-2,4,6,8-tetraenoate
CID 149162972
ethyl (2E,4E,6E,8E,10E)-tetracosa-2,4,6,8,10-pentaenoate
CID 166789450
ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate
CID 74223057
(3Z,5E)-octa-3,5-dien-2-one
CID 6428552
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
CID 88935582
CID 88935582

Frequently Asked Questions

What is the IUPAC name of ethyl hepta-2,4-dienoate?
The IUPAC name of ethyl hepta-2,4-dienoate (CID 54483010) is ethyl hepta-2,4-dienoate.
What is the SMILES notation for ethyl hepta-2,4-dienoate?
The canonical SMILES for ethyl hepta-2,4-dienoate is CCC=CC=CC(=O)OCC.
What is the InChIKey of ethyl hepta-2,4-dienoate?
The InChIKey is XQILWIDABNBQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-5-6-7-8-9(10)11-4-2/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl hepta-2,4-dienoate?
ethyl hepta-2,4-dienoate has a molecular weight of 154.21 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hepta-2,4-dienoate is sourced from PubChem (CID 54483010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).