benzyl (9Z,12Z)-octadeca-9,12-dienoate

C25H38O2 — CID 5368290

IUPACbenzyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C25H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(26)27-23-24-20-17-16-18-21-24/h6-7,9-10,16-18,20-21H,2-5,8,11-15,19,22-23H2,1H3/b7-6-,10-9-
InChIKeyYDTIDQXHYVFIKB-HZJYTTRNSA-N
MW370.58 g/mol
LogP7.54
Rot. Bonds16

About benzyl (9Z,12Z)-octadeca-9,12-dienoate

benzyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 5368290) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is benzyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Namebenzyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID5368290
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Namebenzyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C25H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(26)27-23-24-20-17-16-18-21-24/h6-7,9-10,16-18,20-21H,2-5,8,11-15,19,22-23H2,1H3/b7-6-,10-9-
InChIKeyYDTIDQXHYVFIKB-HZJYTTRNSA-N
XLogP7.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 57.54
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 heptadecanoate
CID 522569
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
pyridin-3-ylmethyl (Z)-nonadec-8-enoate
CID 91700351
pyridin-3-ylmethyl (Z)-nonadec-11-enoate
CID 91700109
benzyl (Z)-hept-5-enoate
CID 163975250
benzyl 3-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]propanoate
CID 58069647
pyridin-3-ylmethyl (Z)-tetradec-9-enoate
CID 91700112
7-aminoheptanoic acid;benzyl octanoate
CID 160732749
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 141106196
4-O-benzyl 1-O-octyl butanedioate
CID 528266

Frequently Asked Questions

What is the IUPAC name of benzyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of benzyl (9Z,12Z)-octadeca-9,12-dienoate (CID 5368290) is benzyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for benzyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for benzyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is YDTIDQXHYVFIKB-HZJYTTRNSA-N. The full InChI is InChI=1S/C25H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(26)27-23-24-20-17-16-18-21-24/h6-7,9-10,16-18,20-21H,2-5,8,11-15,19,22-23H2,1H3/b7-6-,10-9-.
What are the key properties of benzyl (9Z,12Z)-octadeca-9,12-dienoate?
benzyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 370.58 g/mol, XLogP of 7.54, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 5368290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).