2-hydroxypropyl 4-methylhexanoate

C10H20O3 — CID 21247511

IUPAC2-hydroxypropyl 4-methylhexanoate
SMILESCCC(C)CCC(=O)OCC(C)O
InChIInChI=1S/C10H20O3/c1-4-8(2)5-6-10(12)13-7-9(3)11/h8-9,11H,4-7H2,1-3H3
InChIKeyIDNZQFCBNOFYLJ-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.74
Rot. Bonds6

About 2-hydroxypropyl 4-methylhexanoate

2-hydroxypropyl 4-methylhexanoate (PubChem CID 21247511) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-hydroxypropyl 4-methylhexanoate.

Molecular Properties

Compound Name2-hydroxypropyl 4-methylhexanoate
PubChem CID21247511
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name2-hydroxypropyl 4-methylhexanoate
SMILESCCC(C)CCC(=O)OCC(C)O
InChIInChI=1S/C10H20O3/c1-4-8(2)5-6-10(12)13-7-9(3)11/h8-9,11H,4-7H2,1-3H3
InChIKeyIDNZQFCBNOFYLJ-UHFFFAOYSA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate
CID 131799914
[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate
CID 131800571
bromo 4-methylhexanoate
CID 174730777
2-hydroxypropyl 3-sulfanylpropanoate
CID 87339203
2-hydroxypropyl tricosanoate
CID 102118698
[(2R)-2-hydroxypropyl] dodecanoate
CID 73416019
[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 15-methylhexadecanoate
CID 131799549
[(2S)-2-hydroxy-3-tetradecanoyloxypropyl] 14-methylhexadecanoate
CID 131799700
[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] hexadecanoate
CID 131799820
[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] nonadecanoate
CID 131800137
[(2S)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] 18-methylnonadecanoate
CID 131800477
[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 18-methylicosanoate
CID 131800396

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl 4-methylhexanoate?
The IUPAC name of 2-hydroxypropyl 4-methylhexanoate (CID 21247511) is 2-hydroxypropyl 4-methylhexanoate.
What is the SMILES notation for 2-hydroxypropyl 4-methylhexanoate?
The canonical SMILES for 2-hydroxypropyl 4-methylhexanoate is CCC(C)CCC(=O)OCC(C)O.
What is the InChIKey of 2-hydroxypropyl 4-methylhexanoate?
The InChIKey is IDNZQFCBNOFYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-4-8(2)5-6-10(12)13-7-9(3)11/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 2-hydroxypropyl 4-methylhexanoate?
2-hydroxypropyl 4-methylhexanoate has a molecular weight of 188.27 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl 4-methylhexanoate is sourced from PubChem (CID 21247511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).