[(3E)-nona-1,3-dien-2-yl] benzoate

C16H20O2 — CID 101413594

IUPAC[(3E)-nona-1,3-dien-2-yl] benzoate
SMILESC=C(/C=C/CCCCC)OC(=O)c1ccccc1
InChIInChI=1S/C16H20O2/c1-3-4-5-6-8-11-14(2)18-16(17)15-12-9-7-10-13-15/h7-13H,2-6H2,1H3/b11-8+
InChIKeyLOMVIKGKMZAONK-DHZHZOJOSA-N
MW244.33 g/mol
LogP4.49
Rot. Bonds7

About [(3E)-nona-1,3-dien-2-yl] benzoate

[(3E)-nona-1,3-dien-2-yl] benzoate (PubChem CID 101413594) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is [(3E)-nona-1,3-dien-2-yl] benzoate.

Molecular Properties

Compound Name[(3E)-nona-1,3-dien-2-yl] benzoate
PubChem CID101413594
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name[(3E)-nona-1,3-dien-2-yl] benzoate
SMILESC=C(/C=C/CCCCC)OC(=O)c1ccccc1
InChIInChI=1S/C16H20O2/c1-3-4-5-6-8-11-14(2)18-16(17)15-12-9-7-10-13-15/h7-13H,2-6H2,1H3/b11-8+
InChIKeyLOMVIKGKMZAONK-DHZHZOJOSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 54.49
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

disodium;hydride;[(Z)-octadec-9-enoyl] benzoate
CID 173427175
non-1-en-2-yl benzoate
CID 18421349
dec-2-enoyl dec-2-enoate;styrene
CID 175333901
[(Z)-1-oxooctadec-9-en-2-yl] benzoate
CID 89296568
phenyl (E)-triacont-2-enoate
CID 23321595
phenyl docos-2-enoate
CID 54459055
hexadecanoyl benzoate
CID 57040691
octanoyl benzoate
CID 15556056
bis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate
CID 141297968
pent-1-en-2-yl benzoate
CID 13444592
2,2-dimethylundec-5-en-5-yl benzoate
CID 175386577
(Z)-octadec-9-enoic acid;2-phenylprop-2-enoic acid
CID 164897777

Frequently Asked Questions

What is the IUPAC name of [(3E)-nona-1,3-dien-2-yl] benzoate?
The IUPAC name of [(3E)-nona-1,3-dien-2-yl] benzoate (CID 101413594) is [(3E)-nona-1,3-dien-2-yl] benzoate.
What is the SMILES notation for [(3E)-nona-1,3-dien-2-yl] benzoate?
The canonical SMILES for [(3E)-nona-1,3-dien-2-yl] benzoate is C=C(/C=C/CCCCC)OC(=O)c1ccccc1.
What is the InChIKey of [(3E)-nona-1,3-dien-2-yl] benzoate?
The InChIKey is LOMVIKGKMZAONK-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H20O2/c1-3-4-5-6-8-11-14(2)18-16(17)15-12-9-7-10-13-15/h7-13H,2-6H2,1H3/b11-8+.
What are the key properties of [(3E)-nona-1,3-dien-2-yl] benzoate?
[(3E)-nona-1,3-dien-2-yl] benzoate has a molecular weight of 244.33 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-nona-1,3-dien-2-yl] benzoate is sourced from PubChem (CID 101413594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).