[(3E)-icosa-1,3-dien-3-yl] acetate

C22H40O2 — CID 142750410

IUPAC[(3E)-icosa-1,3-dien-3-yl] acetate
SMILESC=C/C(=C\CCCCCCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C22H40O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(5-2)24-21(3)23/h5,20H,2,4,6-19H2,1,3H3/b22-20+
InChIKeyGRRGUIQNKBBEGC-LSDHQDQOSA-N
MW336.56 g/mol
LogP7.49
Rot. Bonds17

About [(3E)-icosa-1,3-dien-3-yl] acetate

[(3E)-icosa-1,3-dien-3-yl] acetate (PubChem CID 142750410) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is [(3E)-icosa-1,3-dien-3-yl] acetate.

Molecular Properties

Compound Name[(3E)-icosa-1,3-dien-3-yl] acetate
PubChem CID142750410
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name[(3E)-icosa-1,3-dien-3-yl] acetate
SMILESC=C/C(=C\CCCCCCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C22H40O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(5-2)24-21(3)23/h5,20H,2,4,6-19H2,1,3H3/b22-20+
InChIKeyGRRGUIQNKBBEGC-LSDHQDQOSA-N
XLogP7.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E)-oct-2-en-2-yl] prop-2-enoate
CID 50900903
2-acetyloxyhexadec-2-enoic acid
CID 161169864
2-acetyloxydec-2-enoic acid
CID 54342046
(3Z)-3-methyldodeca-1,3-diene
CID 13382661
[(E)-1,1,1-trifluorododec-2-en-2-yl] acetate
CID 11369498
[(E)-1,1,1-trifluorodec-2-en-2-yl] acetate
CID 177488051
(7-carboxyoxy-1-ethenyl-10-hydroxyhexadec-1-enyl) hydrogen carbonate
CID 88664603
(E)-3-ethenylnon-3-en-2-one
CID 24976667
2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate
CID 173367068
2-methylpentacos-2-enoic acid;prop-2-enoic acid
CID 158192542
[(E)-2-ethylnon-2-enyl] acetate
CID 88547353
(3E)-3-methylnona-1,3-diene
CID 13382655

Frequently Asked Questions

What is the IUPAC name of [(3E)-icosa-1,3-dien-3-yl] acetate?
The IUPAC name of [(3E)-icosa-1,3-dien-3-yl] acetate (CID 142750410) is [(3E)-icosa-1,3-dien-3-yl] acetate.
What is the SMILES notation for [(3E)-icosa-1,3-dien-3-yl] acetate?
The canonical SMILES for [(3E)-icosa-1,3-dien-3-yl] acetate is C=C/C(=C\CCCCCCCCCCCCCCCC)OC(C)=O.
What is the InChIKey of [(3E)-icosa-1,3-dien-3-yl] acetate?
The InChIKey is GRRGUIQNKBBEGC-LSDHQDQOSA-N. The full InChI is InChI=1S/C22H40O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(5-2)24-21(3)23/h5,20H,2,4,6-19H2,1,3H3/b22-20+.
What are the key properties of [(3E)-icosa-1,3-dien-3-yl] acetate?
[(3E)-icosa-1,3-dien-3-yl] acetate has a molecular weight of 336.56 g/mol, XLogP of 7.49, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-icosa-1,3-dien-3-yl] acetate is sourced from PubChem (CID 142750410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).