methyl 3-hydroxy-4-methylheptanoate

C9H18O3 — CID 14280456

IUPACmethyl 3-hydroxy-4-methylheptanoate
SMILESCCCC(C)C(O)CC(=O)OC
InChIInChI=1S/C9H18O3/c1-4-5-7(2)8(10)6-9(11)12-3/h7-8,10H,4-6H2,1-3H3
InChIKeyNHBGNUWWJCRMQS-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.35
Rot. Bonds5

About methyl 3-hydroxy-4-methylheptanoate

methyl 3-hydroxy-4-methylheptanoate (PubChem CID 14280456) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is methyl 3-hydroxy-4-methylheptanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-methylheptanoate
PubChem CID14280456
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namemethyl 3-hydroxy-4-methylheptanoate
SMILESCCCC(C)C(O)CC(=O)OC
InChIInChI=1S/C9H18O3/c1-4-5-7(2)8(10)6-9(11)12-3/h7-8,10H,4-6H2,1-3H3
InChIKeyNHBGNUWWJCRMQS-UHFFFAOYSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-4-methylheptanoate
CID 19853472
methyl 3,4-dimethylpentanoate
CID 554058
methyl 3-hydroxy-4-methyl-5-phenylpentanoate
CID 13094778
dimethyl (2R,3S)-2,3-dihydroxypentanedioate
CID 10943312
dimethyl (2S,3R)-2,3-dihydroxypentanedioate
CID 132966642
methyl 3-(hexan-3-ylamino)butanoate
CID 62117257
methyl (3R)-3-(aminomethyl)hexanoate
CID 87371995
(4R)-4-methylheptan-3-ol
CID 12799251
dimethyl 2-hexan-2-ylbutanedioate
CID 6430902
methyl (2R,3R)-3-hydroxy-2-methylhexanoate
CID 12755434
methyl 3-methylnonadecanoate
CID 71374081
2-(4-methoxy-4-oxobutan-2-yl)sulfanylpentanoic acid
CID 83037924

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-methylheptanoate?
The IUPAC name of methyl 3-hydroxy-4-methylheptanoate (CID 14280456) is methyl 3-hydroxy-4-methylheptanoate.
What is the SMILES notation for methyl 3-hydroxy-4-methylheptanoate?
The canonical SMILES for methyl 3-hydroxy-4-methylheptanoate is CCCC(C)C(O)CC(=O)OC.
What is the InChIKey of methyl 3-hydroxy-4-methylheptanoate?
The InChIKey is NHBGNUWWJCRMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-5-7(2)8(10)6-9(11)12-3/h7-8,10H,4-6H2,1-3H3.
What are the key properties of methyl 3-hydroxy-4-methylheptanoate?
methyl 3-hydroxy-4-methylheptanoate has a molecular weight of 174.24 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-methylheptanoate is sourced from PubChem (CID 14280456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).