dodecanoyl 2-dodecanoyloxybenzoate

C31H50O5 — CID 57293132

IUPACdodecanoyl 2-dodecanoyloxybenzoate
SMILESCCCCCCCCCCCC(=O)OC(=O)c1ccccc1OC(=O)CCCCCCCCCCC
InChIInChI=1S/C31H50O5/c1-3-5-7-9-11-13-15-17-19-25-29(32)35-28-24-22-21-23-27(28)31(34)36-30(33)26-20-18-16-14-12-10-8-6-4-2/h21-24H,3-20,25-26H2,1-2H3
InChIKeyMKBVVKFHPFXWSR-UHFFFAOYSA-N
MW502.74 g/mol
LogP9.12
Rot. Bonds22

About dodecanoyl 2-dodecanoyloxybenzoate

dodecanoyl 2-dodecanoyloxybenzoate (PubChem CID 57293132) has the molecular formula C31H50O5 and a molecular weight of 502.74 g/mol. Its IUPAC name is dodecanoyl 2-dodecanoyloxybenzoate.

Molecular Properties

Compound Namedodecanoyl 2-dodecanoyloxybenzoate
PubChem CID57293132
Molecular FormulaC31H50O5
Molecular Weight502.74 g/mol
Exact Mass502.37
IUPAC Namedodecanoyl 2-dodecanoyloxybenzoate
SMILESCCCCCCCCCCCC(=O)OC(=O)c1ccccc1OC(=O)CCCCCCCCCCC
InChIInChI=1S/C31H50O5/c1-3-5-7-9-11-13-15-17-19-25-29(32)35-28-24-22-21-23-27(28)31(34)36-30(33)26-20-18-16-14-12-10-8-6-4-2/h21-24H,3-20,25-26H2,1-2H3
InChIKeyMKBVVKFHPFXWSR-UHFFFAOYSA-N
XLogP9.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze dodecanoyl 2-dodecanoyloxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nonanoyloxybenzenecarboperoxoic acid
CID 141006695
dinonanoyl benzene-1,2-dicarboxylate
CID 175883332
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-benzoylperoxycarbonylphenyl) heptanoate
CID 53245008
[2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate
CID 87310604
[2-(2-aminoacetyl)phenyl] nonanoate
CID 18971010
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
CID 87547909
CID 87547909
hexanoyl 2-aminobenzoate
CID 87304192
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-methoxyphenyl) octanoate
CID 68908014
dodecyl 2-propanoyloxybenzoate
CID 173224376

Frequently Asked Questions

What is the IUPAC name of dodecanoyl 2-dodecanoyloxybenzoate?
The IUPAC name of dodecanoyl 2-dodecanoyloxybenzoate (CID 57293132) is dodecanoyl 2-dodecanoyloxybenzoate.
What is the SMILES notation for dodecanoyl 2-dodecanoyloxybenzoate?
The canonical SMILES for dodecanoyl 2-dodecanoyloxybenzoate is CCCCCCCCCCCC(=O)OC(=O)c1ccccc1OC(=O)CCCCCCCCCCC.
What is the InChIKey of dodecanoyl 2-dodecanoyloxybenzoate?
The InChIKey is MKBVVKFHPFXWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O5/c1-3-5-7-9-11-13-15-17-19-25-29(32)35-28-24-22-21-23-27(28)31(34)36-30(33)26-20-18-16-14-12-10-8-6-4-2/h21-24H,3-20,25-26H2,1-2H3.
What are the key properties of dodecanoyl 2-dodecanoyloxybenzoate?
dodecanoyl 2-dodecanoyloxybenzoate has a molecular weight of 502.74 g/mol, XLogP of 9.12, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoyl 2-dodecanoyloxybenzoate is sourced from PubChem (CID 57293132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).