benzyl (Z)-hept-5-enoate

C14H18O2 — CID 163975250

IUPACbenzyl (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OCc1ccccc1
InChIInChI=1S/C14H18O2/c1-2-3-4-8-11-14(15)16-12-13-9-6-5-7-10-13/h2-3,5-7,9-10H,4,8,11-12H2,1H3/b3-2-
InChIKeySTNGKWVEJJKMNP-IHWYPQMZSA-N
MW218.30 g/mol
LogP3.48
Rot. Bonds6

About benzyl (Z)-hept-5-enoate

benzyl (Z)-hept-5-enoate (PubChem CID 163975250) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is benzyl (Z)-hept-5-enoate.

Molecular Properties

Compound Namebenzyl (Z)-hept-5-enoate
PubChem CID163975250
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Namebenzyl (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OCc1ccccc1
InChIInChI=1S/C14H18O2/c1-2-3-4-8-11-14(15)16-12-13-9-6-5-7-10-13/h2-3,5-7,9-10H,4,8,11-12H2,1H3/b3-2-
InChIKeySTNGKWVEJJKMNP-IHWYPQMZSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 151994242
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
benzyl 4-phenylbutanoate
CID 11961623
benzyl heptadecanoate
CID 522569
benzyl 12-oxotridecanoate
CID 21035822
benzyl (Z)-6-(3,4-dimethoxyphenyl)hex-5-enoate
CID 146568348
benzyl 5-hydroxypentanoate
CID 19788674
benzyl 4-aminobutanoate;hydrochloride
CID 18707498
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl 2-ethylnon-7-enoate
CID 151050476
benzyl 5-hydroxyhexanoate
CID 86132450
benzyl 5-(dimethylamino)pentanoate
CID 66632292

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-hept-5-enoate?
The IUPAC name of benzyl (Z)-hept-5-enoate (CID 163975250) is benzyl (Z)-hept-5-enoate.
What is the SMILES notation for benzyl (Z)-hept-5-enoate?
The canonical SMILES for benzyl (Z)-hept-5-enoate is C/C=C\CCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (Z)-hept-5-enoate?
The InChIKey is STNGKWVEJJKMNP-IHWYPQMZSA-N. The full InChI is InChI=1S/C14H18O2/c1-2-3-4-8-11-14(15)16-12-13-9-6-5-7-10-13/h2-3,5-7,9-10H,4,8,11-12H2,1H3/b3-2-.
What are the key properties of benzyl (Z)-hept-5-enoate?
benzyl (Z)-hept-5-enoate has a molecular weight of 218.30 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-hept-5-enoate is sourced from PubChem (CID 163975250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).