benzhydryl dodecanoate

C25H34O2 — CID 23119611

IUPACbenzhydryl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H34O2/c1-2-3-4-5-6-7-8-9-16-21-24(26)27-25(22-17-12-10-13-18-22)23-19-14-11-15-20-23/h10-15,17-20,25H,2-9,16,21H2,1H3
InChIKeyDHVYFWSZTIIHMC-UHFFFAOYSA-N
MW366.55 g/mol
LogP7.24
Rot. Bonds13

About benzhydryl dodecanoate

benzhydryl dodecanoate (PubChem CID 23119611) has the molecular formula C25H34O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is benzhydryl dodecanoate.

Molecular Properties

Compound Namebenzhydryl dodecanoate
PubChem CID23119611
Molecular FormulaC25H34O2
Molecular Weight366.55 g/mol
Exact Mass366.26
IUPAC Namebenzhydryl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H34O2/c1-2-3-4-5-6-7-8-9-16-21-24(26)27-25(22-17-12-10-13-18-22)23-19-14-11-15-20-23/h10-15,17-20,25H,2-9,16,21H2,1H3
InChIKeyDHVYFWSZTIIHMC-UHFFFAOYSA-N
XLogP7.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 57.24
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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Frequently Asked Questions

What is the IUPAC name of benzhydryl dodecanoate?
The IUPAC name of benzhydryl dodecanoate (CID 23119611) is benzhydryl dodecanoate.
What is the SMILES notation for benzhydryl dodecanoate?
The canonical SMILES for benzhydryl dodecanoate is CCCCCCCCCCCC(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl dodecanoate?
The InChIKey is DHVYFWSZTIIHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O2/c1-2-3-4-5-6-7-8-9-16-21-24(26)27-25(22-17-12-10-13-18-22)23-19-14-11-15-20-23/h10-15,17-20,25H,2-9,16,21H2,1H3.
What are the key properties of benzhydryl dodecanoate?
benzhydryl dodecanoate has a molecular weight of 366.55 g/mol, XLogP of 7.24, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl dodecanoate is sourced from PubChem (CID 23119611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).