(2-hydroxy-4,5-dimethylheptyl) 2-hydroxybenzoate

C16H24O4 — CID 123861039

IUPAC(2-hydroxy-4,5-dimethylheptyl) 2-hydroxybenzoate
SMILESCCC(C)C(C)CC(O)COC(=O)c1ccccc1O
InChIInChI=1S/C16H24O4/c1-4-11(2)12(3)9-13(17)10-20-16(19)14-7-5-6-8-15(14)18/h5-8,11-13,17-18H,4,9-10H2,1-3H3
InChIKeyQTCMLPZERXWGNJ-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.98
Rot. Bonds7

About (2-hydroxy-4,5-dimethylheptyl) 2-hydroxybenzoate

(2-hydroxy-4,5-dimethylheptyl) 2-hydroxybenzoate (PubChem CID 123861039) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (2-hydroxy-4,5-dimethylheptyl) 2-hydroxybenzoate.

Molecular Properties

Compound Name(2-hydroxy-4,5-dimethylheptyl) 2-hydroxybenzoate
PubChem CID123861039
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(2-hydroxy-4,5-dimethylheptyl) 2-hydroxybenzoate
SMILESCCC(C)C(C)CC(O)COC(=O)c1ccccc1O
InChIInChI=1S/C16H24O4/c1-4-11(2)12(3)9-13(17)10-20-16(19)14-7-5-6-8-15(14)18/h5-8,11-13,17-18H,4,9-10H2,1-3H3
InChIKeyQTCMLPZERXWGNJ-UHFFFAOYSA-N
XLogP2.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-but-2-enoyloxy-2-hydroxypropyl) 2-hydroxybenzoate
CID 57170271
[(Z)-2-methylhex-3-enyl] 2-hydroxybenzoate
CID 68776485
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
[2-(2-ethylhexoxycarbonyl)phenyl] 2-hydroxybenzoate
CID 146469755
ethane;(2-hydroxybenzoyl)oxymethyl 2-hydroxybenzoate;methane
CID 159507892
1-phenylpropyl 2-hydroxybenzoate
CID 101286985
2-methylbutyl 2-ethylbenzoate
CID 175585284
[3-(2-butoxybenzoyl)oxy-2-hydroxypropyl] 2-butoxybenzoate
CID 71171913
3,7,11-trimethyldodecyl 2-hydroxybenzoate
CID 166045663
3,7-dimethyloctyl 2-hydroxybenzoate
CID 166045648
[(2S)-2-aminopropanoyl] 2-hydroxybenzoate
CID 151967003
icosyl 2-hydroxybenzoate
CID 19044963

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4,5-dimethylheptyl) 2-hydroxybenzoate?
The IUPAC name of (2-hydroxy-4,5-dimethylheptyl) 2-hydroxybenzoate (CID 123861039) is (2-hydroxy-4,5-dimethylheptyl) 2-hydroxybenzoate.
What is the SMILES notation for (2-hydroxy-4,5-dimethylheptyl) 2-hydroxybenzoate?
The canonical SMILES for (2-hydroxy-4,5-dimethylheptyl) 2-hydroxybenzoate is CCC(C)C(C)CC(O)COC(=O)c1ccccc1O.
What is the InChIKey of (2-hydroxy-4,5-dimethylheptyl) 2-hydroxybenzoate?
The InChIKey is QTCMLPZERXWGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-4-11(2)12(3)9-13(17)10-20-16(19)14-7-5-6-8-15(14)18/h5-8,11-13,17-18H,4,9-10H2,1-3H3.
What are the key properties of (2-hydroxy-4,5-dimethylheptyl) 2-hydroxybenzoate?
(2-hydroxy-4,5-dimethylheptyl) 2-hydroxybenzoate has a molecular weight of 280.36 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4,5-dimethylheptyl) 2-hydroxybenzoate is sourced from PubChem (CID 123861039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).