[(E)-hept-4-enoyl] (E)-hept-4-enoate

C14H22O3 — CID 22081122

IUPAC[(E)-hept-4-enoyl] (E)-hept-4-enoate
SMILESCC/C=C/CCC(=O)OC(=O)CC/C=C/CC
InChIInChI=1S/C14H22O3/c1-3-5-7-9-11-13(15)17-14(16)12-10-8-6-4-2/h5-8H,3-4,9-12H2,1-2H3/b7-5+,8-6+
InChIKeyDBGXJGJYZPDKQA-KQQUZDAGSA-N
MW238.33 g/mol
LogP3.55
Rot. Bonds8

About [(E)-hept-4-enoyl] (E)-hept-4-enoate

[(E)-hept-4-enoyl] (E)-hept-4-enoate (PubChem CID 22081122) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is [(E)-hept-4-enoyl] (E)-hept-4-enoate.

Molecular Properties

Compound Name[(E)-hept-4-enoyl] (E)-hept-4-enoate
PubChem CID22081122
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name[(E)-hept-4-enoyl] (E)-hept-4-enoate
SMILESCC/C=C/CCC(=O)OC(=O)CC/C=C/CC
InChIInChI=1S/C14H22O3/c1-3-5-7-9-11-13(15)17-14(16)12-10-8-6-4-2/h5-8H,3-4,9-12H2,1-2H3/b7-5+,8-6+
InChIKeyDBGXJGJYZPDKQA-KQQUZDAGSA-N
XLogP3.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2-aminoacetyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 163810867
tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate
CID 154134674
aminomethyl (Z)-hept-4-enoate
CID 163532586
methyl (4E,7E)-deca-4,7-dienoate
CID 102118317
ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 53249755
4-oxopentanoyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 121241520
methyl 3-oxonon-6-enoate
CID 54100813
(2-amino-4-methylpentanoyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 140526962
[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate
CID 175476714
hept-4-enoic acid;hydrochloride
CID 143782457
prop-2-enyl docosa-4,7,10,13,16,19-hexaenoate
CID 91333879
prop-2-enyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 87748807

Frequently Asked Questions

What is the IUPAC name of [(E)-hept-4-enoyl] (E)-hept-4-enoate?
The IUPAC name of [(E)-hept-4-enoyl] (E)-hept-4-enoate (CID 22081122) is [(E)-hept-4-enoyl] (E)-hept-4-enoate.
What is the SMILES notation for [(E)-hept-4-enoyl] (E)-hept-4-enoate?
The canonical SMILES for [(E)-hept-4-enoyl] (E)-hept-4-enoate is CC/C=C/CCC(=O)OC(=O)CC/C=C/CC.
What is the InChIKey of [(E)-hept-4-enoyl] (E)-hept-4-enoate?
The InChIKey is DBGXJGJYZPDKQA-KQQUZDAGSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-5-7-9-11-13(15)17-14(16)12-10-8-6-4-2/h5-8H,3-4,9-12H2,1-2H3/b7-5+,8-6+.
What are the key properties of [(E)-hept-4-enoyl] (E)-hept-4-enoate?
[(E)-hept-4-enoyl] (E)-hept-4-enoate has a molecular weight of 238.33 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hept-4-enoyl] (E)-hept-4-enoate is sourced from PubChem (CID 22081122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).