benzyl 2-decyldodecanoate

C29H50O2 — CID 129279401

IUPACbenzyl 2-decyldodecanoate
SMILESCCCCCCCCCCC(CCCCCCCCCC)C(=O)OCc1ccccc1
InChIInChI=1S/C29H50O2/c1-3-5-7-9-11-13-15-20-24-28(25-21-16-14-12-10-8-6-4-2)29(30)31-26-27-22-18-17-19-23-27/h17-19,22-23,28H,3-16,20-21,24-26H2,1-2H3
InChIKeyZTWILOINZRNEIP-UHFFFAOYSA-N
MW430.72 g/mol
LogP9.41
Rot. Bonds21

About benzyl 2-decyldodecanoate

benzyl 2-decyldodecanoate (PubChem CID 129279401) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is benzyl 2-decyldodecanoate.

Molecular Properties

Compound Namebenzyl 2-decyldodecanoate
PubChem CID129279401
Molecular FormulaC29H50O2
Molecular Weight430.72 g/mol
Exact Mass430.38
IUPAC Namebenzyl 2-decyldodecanoate
SMILESCCCCCCCCCCC(CCCCCCCCCC)C(=O)OCc1ccccc1
InChIInChI=1S/C29H50O2/c1-3-5-7-9-11-13-15-20-24-28(25-21-16-14-12-10-8-6-4-2)29(30)31-26-27-22-18-17-19-23-27/h17-19,22-23,28H,3-16,20-21,24-26H2,1-2H3
InChIKeyZTWILOINZRNEIP-UHFFFAOYSA-N
XLogP9.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 59.41
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 2-propyldecanoate
CID 175305414
benzyl 2-butylhexanoate
CID 175287311
1-O-benzyl 11-O-butyl 2-octylundecanedioate
CID 90379164
4-phenylmethoxycarbonyloctanoic acid
CID 68803226
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
benzyl 2-hydroxydecanoate
CID 139390218
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644
3-phenylpropyl 2-heptylundecanoate
CID 129279131
7-phenylmethoxycarbonylnonanoic acid
CID 154313414
4-phenylbutyl 2-heptylundecanoate
CID 129279311
benzyl 2-phenylheptanoate
CID 175026183
4-phenylbutyl 2-butyloctanoate
CID 129279338

Frequently Asked Questions

What is the IUPAC name of benzyl 2-decyldodecanoate?
The IUPAC name of benzyl 2-decyldodecanoate (CID 129279401) is benzyl 2-decyldodecanoate.
What is the SMILES notation for benzyl 2-decyldodecanoate?
The canonical SMILES for benzyl 2-decyldodecanoate is CCCCCCCCCCC(CCCCCCCCCC)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-decyldodecanoate?
The InChIKey is ZTWILOINZRNEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O2/c1-3-5-7-9-11-13-15-20-24-28(25-21-16-14-12-10-8-6-4-2)29(30)31-26-27-22-18-17-19-23-27/h17-19,22-23,28H,3-16,20-21,24-26H2,1-2H3.
What are the key properties of benzyl 2-decyldodecanoate?
benzyl 2-decyldodecanoate has a molecular weight of 430.72 g/mol, XLogP of 9.41, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-decyldodecanoate is sourced from PubChem (CID 129279401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).