benzyl dodecanoate

C19H30O2 — CID 8791

IUPACbenzyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-13-16-19(20)21-17-18-14-11-10-12-15-18/h10-12,14-15H,2-9,13,16-17H2,1H3
InChIKeyQNRYOQRUGRVBRL-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.65
Rot. Bonds12

About benzyl dodecanoate

benzyl dodecanoate (PubChem CID 8791) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is benzyl dodecanoate.

Molecular Properties

Compound Namebenzyl dodecanoate
PubChem CID8791
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Namebenzyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-13-16-19(20)21-17-18-14-11-10-12-15-18/h10-12,14-15H,2-9,13,16-17H2,1H3
InChIKeyQNRYOQRUGRVBRL-UHFFFAOYSA-N
XLogP5.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzyl Benzoate
CID 2345
Dibutyl Phthalate
CID 3026
Diethyl Phthalate
CID 6781
Benzyl acetate
CID 8785
Diisobutyl phthalate
CID 6782
Methyl Benzoate
CID 7150
di-N-Octyl Phthalate
CID 8346
Dipentyl phthalate
CID 8561
Di(2-ethylhexyl) phthalate
CID 8343
Butyl Benzoate
CID 8698
Dipropyl phthalate
CID 8559
Dihexyl phthalate
CID 6786

Frequently Asked Questions

What is the IUPAC name of benzyl dodecanoate?
The IUPAC name of benzyl dodecanoate (CID 8791) is benzyl dodecanoate.
What is the SMILES notation for benzyl dodecanoate?
The canonical SMILES for benzyl dodecanoate is CCCCCCCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl dodecanoate?
The InChIKey is QNRYOQRUGRVBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-13-16-19(20)21-17-18-14-11-10-12-15-18/h10-12,14-15H,2-9,13,16-17H2,1H3.
What are the key properties of benzyl dodecanoate?
benzyl dodecanoate has a molecular weight of 290.45 g/mol, XLogP of 5.65, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl dodecanoate is sourced from PubChem (CID 8791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).