3,7-dimethyloctyl 2-hydroxybenzoate

C17H26O3 — CID 166045648

IUPAC3,7-dimethyloctyl 2-hydroxybenzoate
SMILESCC(C)CCCC(C)CCOC(=O)c1ccccc1O
InChIInChI=1S/C17H26O3/c1-13(2)7-6-8-14(3)11-12-20-17(19)15-9-4-5-10-16(15)18/h4-5,9-10,13-14,18H,6-8,11-12H2,1-3H3
InChIKeyCBRCZZUWFANAPZ-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.40
Rot. Bonds8

About 3,7-dimethyloctyl 2-hydroxybenzoate

3,7-dimethyloctyl 2-hydroxybenzoate (PubChem CID 166045648) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 3,7-dimethyloctyl 2-hydroxybenzoate.

Molecular Properties

Compound Name3,7-dimethyloctyl 2-hydroxybenzoate
PubChem CID166045648
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name3,7-dimethyloctyl 2-hydroxybenzoate
SMILESCC(C)CCCC(C)CCOC(=O)c1ccccc1O
InChIInChI=1S/C17H26O3/c1-13(2)7-6-8-14(3)11-12-20-17(19)15-9-4-5-10-16(15)18/h4-5,9-10,13-14,18H,6-8,11-12H2,1-3H3
InChIKeyCBRCZZUWFANAPZ-UHFFFAOYSA-N
XLogP4.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,7,11-trimethyldodecyl 2-hydroxybenzoate
CID 166045663
[(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-dimethyloctyl 2-hydroxybenzoate?
The IUPAC name of 3,7-dimethyloctyl 2-hydroxybenzoate (CID 166045648) is 3,7-dimethyloctyl 2-hydroxybenzoate.
What is the SMILES notation for 3,7-dimethyloctyl 2-hydroxybenzoate?
The canonical SMILES for 3,7-dimethyloctyl 2-hydroxybenzoate is CC(C)CCCC(C)CCOC(=O)c1ccccc1O.
What is the InChIKey of 3,7-dimethyloctyl 2-hydroxybenzoate?
The InChIKey is CBRCZZUWFANAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-13(2)7-6-8-14(3)11-12-20-17(19)15-9-4-5-10-16(15)18/h4-5,9-10,13-14,18H,6-8,11-12H2,1-3H3.
What are the key properties of 3,7-dimethyloctyl 2-hydroxybenzoate?
3,7-dimethyloctyl 2-hydroxybenzoate has a molecular weight of 278.39 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloctyl 2-hydroxybenzoate is sourced from PubChem (CID 166045648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).