3,7,11-trimethyldodecyl 2-hydroxybenzoate

C22H36O3 — CID 166045663

IUPAC3,7,11-trimethyldodecyl 2-hydroxybenzoate
SMILESCC(C)CCCC(C)CCCC(C)CCOC(=O)c1ccccc1O
InChIInChI=1S/C22H36O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-25-22(24)20-13-5-6-14-21(20)23/h5-6,13-14,17-19,23H,7-12,15-16H2,1-4H3
InChIKeyOCSCGGSKWLRXFG-UHFFFAOYSA-N
MW348.53 g/mol
LogP6.21
Rot. Bonds12

About 3,7,11-trimethyldodecyl 2-hydroxybenzoate

3,7,11-trimethyldodecyl 2-hydroxybenzoate (PubChem CID 166045663) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 3,7,11-trimethyldodecyl 2-hydroxybenzoate.

Molecular Properties

Compound Name3,7,11-trimethyldodecyl 2-hydroxybenzoate
PubChem CID166045663
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name3,7,11-trimethyldodecyl 2-hydroxybenzoate
SMILESCC(C)CCCC(C)CCCC(C)CCOC(=O)c1ccccc1O
InChIInChI=1S/C22H36O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-25-22(24)20-13-5-6-14-21(20)23/h5-6,13-14,17-19,23H,7-12,15-16H2,1-4H3
InChIKeyOCSCGGSKWLRXFG-UHFFFAOYSA-N
XLogP6.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,7-dimethyloctyl 2-hydroxybenzoate
CID 166045648
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-hydroxybenzoate
CID 141183954
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
3,7-dimethyloctyl 4-hydroxybenzoate
CID 139634402
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
2-(9-ethyl-3-methylundecoxy)carbonylbenzoic acid
CID 162136661
4-methylpentyl 2-methylbenzoate
CID 576918
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
2-O-[(3R)-3-ethylheptyl] 1-O-[(4S)-4-methyloctyl] benzene-1,2-dicarboxylate
CID 92951653

Frequently Asked Questions

What is the IUPAC name of 3,7,11-trimethyldodecyl 2-hydroxybenzoate?
The IUPAC name of 3,7,11-trimethyldodecyl 2-hydroxybenzoate (CID 166045663) is 3,7,11-trimethyldodecyl 2-hydroxybenzoate.
What is the SMILES notation for 3,7,11-trimethyldodecyl 2-hydroxybenzoate?
The canonical SMILES for 3,7,11-trimethyldodecyl 2-hydroxybenzoate is CC(C)CCCC(C)CCCC(C)CCOC(=O)c1ccccc1O.
What is the InChIKey of 3,7,11-trimethyldodecyl 2-hydroxybenzoate?
The InChIKey is OCSCGGSKWLRXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-25-22(24)20-13-5-6-14-21(20)23/h5-6,13-14,17-19,23H,7-12,15-16H2,1-4H3.
What are the key properties of 3,7,11-trimethyldodecyl 2-hydroxybenzoate?
3,7,11-trimethyldodecyl 2-hydroxybenzoate has a molecular weight of 348.53 g/mol, XLogP of 6.21, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-trimethyldodecyl 2-hydroxybenzoate is sourced from PubChem (CID 166045663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).