dodeca-1,3-dien-5-yl acetate

C14H24O2 — CID 90996679

IUPACdodeca-1,3-dien-5-yl acetate
SMILESC=CC=CC(CCCCCCC)OC(C)=O
InChIInChI=1S/C14H24O2/c1-4-6-8-9-10-12-14(11-7-5-2)16-13(3)15/h5,7,11,14H,2,4,6,8-10,12H2,1,3H3
InChIKeySSRARWGATREGCF-UHFFFAOYSA-N
MW224.34 g/mol
LogP4.02
Rot. Bonds9

About dodeca-1,3-dien-5-yl acetate

dodeca-1,3-dien-5-yl acetate (PubChem CID 90996679) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is dodeca-1,3-dien-5-yl acetate.

Molecular Properties

Compound Namedodeca-1,3-dien-5-yl acetate
PubChem CID90996679
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Namedodeca-1,3-dien-5-yl acetate
SMILESC=CC=CC(CCCCCCC)OC(C)=O
InChIInChI=1S/C14H24O2/c1-4-6-8-9-10-12-14(11-7-5-2)16-13(3)15/h5,7,11,14H,2,4,6,8-10,12H2,1,3H3
InChIKeySSRARWGATREGCF-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

undec-1-en-3-yl acetate
CID 3023472
[(E)-dec-2-en-4-yl] acetate
CID 13351016
[(E)-2-oxoundec-3-en-5-yl] acetate
CID 15656036
(3E,5S)-5-hydroperoxydeca-1,3-diene
CID 14901528
[(E,6R,9S,10S)-9,10-dihydroxypentadec-7-en-6-yl] acetate
CID 102277026
heptadeca-14,16-dien-7-yl acetate
CID 145415265
octadeca-15,17-dien-6-yl acetate
CID 54472757
[(11Z)-tetradeca-11,13-dien-7-yl] acetate
CID 176893926
1-acetyloxytetradecyl acetate
CID 88785738
[(E)-tricos-8-en-7-yl] prop-2-enoate
CID 22066051
[(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate
CID 92532320
(15R)-15-acetyloxynonadec-13-ene-1-sulfonic acid
CID 173208694

Frequently Asked Questions

What is the IUPAC name of dodeca-1,3-dien-5-yl acetate?
The IUPAC name of dodeca-1,3-dien-5-yl acetate (CID 90996679) is dodeca-1,3-dien-5-yl acetate.
What is the SMILES notation for dodeca-1,3-dien-5-yl acetate?
The canonical SMILES for dodeca-1,3-dien-5-yl acetate is C=CC=CC(CCCCCCC)OC(C)=O.
What is the InChIKey of dodeca-1,3-dien-5-yl acetate?
The InChIKey is SSRARWGATREGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-4-6-8-9-10-12-14(11-7-5-2)16-13(3)15/h5,7,11,14H,2,4,6,8-10,12H2,1,3H3.
What are the key properties of dodeca-1,3-dien-5-yl acetate?
dodeca-1,3-dien-5-yl acetate has a molecular weight of 224.34 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodeca-1,3-dien-5-yl acetate is sourced from PubChem (CID 90996679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).