(5-tert-butyl-3-ethyl-2,2-dimethyltetradecan-4-yl) 2-hydroxybenzoate

C29H50O3 — CID 172702658

IUPAC(5-tert-butyl-3-ethyl-2,2-dimethyltetradecan-4-yl) 2-hydroxybenzoate
SMILESCCCCCCCCCC(C(OC(=O)c1ccccc1O)C(CC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C29H50O3/c1-9-11-12-13-14-15-16-20-24(29(6,7)8)26(23(10-2)28(3,4)5)32-27(31)22-19-17-18-21-25(22)30/h17-19,21,23-24,26,30H,9-16,20H2,1-8H3
InChIKeyDEBDNGRRRIYDKX-UHFFFAOYSA-N
MW446.72 g/mol
LogP8.79
Rot. Bonds13

About (5-tert-butyl-3-ethyl-2,2-dimethyltetradecan-4-yl) 2-hydroxybenzoate

(5-tert-butyl-3-ethyl-2,2-dimethyltetradecan-4-yl) 2-hydroxybenzoate (PubChem CID 172702658) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is (5-tert-butyl-3-ethyl-2,2-dimethyltetradecan-4-yl) 2-hydroxybenzoate.

Molecular Properties

Compound Name(5-tert-butyl-3-ethyl-2,2-dimethyltetradecan-4-yl) 2-hydroxybenzoate
PubChem CID172702658
Molecular FormulaC29H50O3
Molecular Weight446.72 g/mol
Exact Mass446.38
IUPAC Name(5-tert-butyl-3-ethyl-2,2-dimethyltetradecan-4-yl) 2-hydroxybenzoate
SMILESCCCCCCCCCC(C(OC(=O)c1ccccc1O)C(CC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C29H50O3/c1-9-11-12-13-14-15-16-20-24(29(6,7)8)26(23(10-2)28(3,4)5)32-27(31)22-19-17-18-21-25(22)30/h17-19,21,23-24,26,30H,9-16,20H2,1-8H3
InChIKeyDEBDNGRRRIYDKX-UHFFFAOYSA-N
XLogP8.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
hexyl 2-hydroxybenzoate
CID 22629
icosyl 2-hydroxybenzoate
CID 19044963
hexacosyl 2-hydroxybenzoate
CID 19044965
[tributyl(octyl)-λ5-phosphanyl] 2-hydroxybenzoate
CID 141437338
2-O-(2,4-dimethylpentan-3-yl) 1-O-pentadecyl benzene-1,2-dicarboxylate
CID 91720439
1-phenylpropyl 2-hydroxybenzoate
CID 101286985
pentadecan-6-yl 2-chlorobenzoate
CID 531611
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-3-ethyl-2,2-dimethyltetradecan-4-yl) 2-hydroxybenzoate?
The IUPAC name of (5-tert-butyl-3-ethyl-2,2-dimethyltetradecan-4-yl) 2-hydroxybenzoate (CID 172702658) is (5-tert-butyl-3-ethyl-2,2-dimethyltetradecan-4-yl) 2-hydroxybenzoate.
What is the SMILES notation for (5-tert-butyl-3-ethyl-2,2-dimethyltetradecan-4-yl) 2-hydroxybenzoate?
The canonical SMILES for (5-tert-butyl-3-ethyl-2,2-dimethyltetradecan-4-yl) 2-hydroxybenzoate is CCCCCCCCCC(C(OC(=O)c1ccccc1O)C(CC)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (5-tert-butyl-3-ethyl-2,2-dimethyltetradecan-4-yl) 2-hydroxybenzoate?
The InChIKey is DEBDNGRRRIYDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O3/c1-9-11-12-13-14-15-16-20-24(29(6,7)8)26(23(10-2)28(3,4)5)32-27(31)22-19-17-18-21-25(22)30/h17-19,21,23-24,26,30H,9-16,20H2,1-8H3.
What are the key properties of (5-tert-butyl-3-ethyl-2,2-dimethyltetradecan-4-yl) 2-hydroxybenzoate?
(5-tert-butyl-3-ethyl-2,2-dimethyltetradecan-4-yl) 2-hydroxybenzoate has a molecular weight of 446.72 g/mol, XLogP of 8.79, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-3-ethyl-2,2-dimethyltetradecan-4-yl) 2-hydroxybenzoate is sourced from PubChem (CID 172702658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).