[(1E)-octa-1,7-dienyl] acetate

C10H16O2 — CID 15724665

IUPAC[(1E)-octa-1,7-dienyl] acetate
SMILESC=CCCCC/C=C/OC(C)=O
InChIInChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3,8-9H,1,4-7H2,2H3/b9-8+
InChIKeyYFWWTLCWCPVONB-CMDGGOBGSA-N
MW168.24 g/mol
LogP2.81
Rot. Bonds6

About [(1E)-octa-1,7-dienyl] acetate

[(1E)-octa-1,7-dienyl] acetate (PubChem CID 15724665) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is [(1E)-octa-1,7-dienyl] acetate.

Molecular Properties

Compound Name[(1E)-octa-1,7-dienyl] acetate
PubChem CID15724665
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name[(1E)-octa-1,7-dienyl] acetate
SMILESC=CCCCC/C=C/OC(C)=O
InChIInChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3,8-9H,1,4-7H2,2H3/b9-8+
InChIKeyYFWWTLCWCPVONB-CMDGGOBGSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.81
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E)-hexadec-1-enyl] acetate
CID 5376351
[(9Z)-dodeca-1,9-dienyl] acetate
CID 88595728
[(1Z,9Z)-hexadeca-1,9-dienyl] acetate
CID 175213059
[(1E,8Z)-tetradeca-1,8-dienyl] acetate
CID 11708627
nona-1,6-dienyl acetate
CID 91219371
13-methyltetradec-1-enyl acetate
CID 90427101
trideca-1,4,7-trienyl acetate
CID 151112026
5-acetyloxypent-4-ene-1-sulfonic acid
CID 57154234
[(1E,4E)-dodeca-1,4-dienyl] acetate
CID 171363895
hex-5-enyl acetate
CID 537536
tetradeca-4,6,13-trienyl acetate
CID 162896966
nonadec-18-enyl acetate
CID 87443633

Frequently Asked Questions

What is the IUPAC name of [(1E)-octa-1,7-dienyl] acetate?
The IUPAC name of [(1E)-octa-1,7-dienyl] acetate (CID 15724665) is [(1E)-octa-1,7-dienyl] acetate.
What is the SMILES notation for [(1E)-octa-1,7-dienyl] acetate?
The canonical SMILES for [(1E)-octa-1,7-dienyl] acetate is C=CCCCC/C=C/OC(C)=O.
What is the InChIKey of [(1E)-octa-1,7-dienyl] acetate?
The InChIKey is YFWWTLCWCPVONB-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3,8-9H,1,4-7H2,2H3/b9-8+.
What are the key properties of [(1E)-octa-1,7-dienyl] acetate?
[(1E)-octa-1,7-dienyl] acetate has a molecular weight of 168.24 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-octa-1,7-dienyl] acetate is sourced from PubChem (CID 15724665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).