methyl (2S)-2-hydroxyheptanoate

C8H16O3 — CID 71444954

IUPACmethyl (2S)-2-hydroxyheptanoate
SMILESCCCCC[C@H](O)C(=O)OC
InChIInChI=1S/C8H16O3/c1-3-4-5-6-7(9)8(10)11-2/h7,9H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyZKBFAXBOTWDLBL-ZETCQYMHSA-N
MW160.21 g/mol
LogP1.10
Rot. Bonds5

About methyl (2S)-2-hydroxyheptanoate

methyl (2S)-2-hydroxyheptanoate (PubChem CID 71444954) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is methyl (2S)-2-hydroxyheptanoate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxyheptanoate
PubChem CID71444954
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Namemethyl (2S)-2-hydroxyheptanoate
SMILESCCCCC[C@H](O)C(=O)OC
InChIInChI=1S/C8H16O3/c1-3-4-5-6-7(9)8(10)11-2/h7,9H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyZKBFAXBOTWDLBL-ZETCQYMHSA-N
XLogP1.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-hydroxyheptanoate
CID 12743783
methyl 2-hydroxypentanoate
CID 543619
methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate
CID 20839371
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
methyl (2R)-2-hydroxy-9-methylidene-10-oxooctadecanoate
CID 15098257
methyl (E)-2-hydroxyoctadec-10-en-8,12-diynoate
CID 87615044
octacosyl 2-hydroxyoctadecanoate
CID 152554946
octadecyl 2-hydroxydocosanoate
CID 22753830
dimethyl 2-dodecylpropanedioate
CID 158514957
methyl 5-chloro-2-hydroxypentanoate
CID 55302399
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
methyl 2-undecyltridecanoate
CID 176610383

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxyheptanoate?
The IUPAC name of methyl (2S)-2-hydroxyheptanoate (CID 71444954) is methyl (2S)-2-hydroxyheptanoate.
What is the SMILES notation for methyl (2S)-2-hydroxyheptanoate?
The canonical SMILES for methyl (2S)-2-hydroxyheptanoate is CCCCC[C@H](O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-hydroxyheptanoate?
The InChIKey is ZKBFAXBOTWDLBL-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16O3/c1-3-4-5-6-7(9)8(10)11-2/h7,9H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-hydroxyheptanoate?
methyl (2S)-2-hydroxyheptanoate has a molecular weight of 160.21 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxyheptanoate is sourced from PubChem (CID 71444954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).