ethyl 2-hydroxyheptanoate

C9H18O3 — CID 12743783

IUPACethyl 2-hydroxyheptanoate
SMILESCCCCCC(O)C(=O)OCC
InChIInChI=1S/C9H18O3/c1-3-5-6-7-8(10)9(11)12-4-2/h8,10H,3-7H2,1-2H3
InChIKeyOCNVZDKHNZUBQB-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.49
Rot. Bonds6

About ethyl 2-hydroxyheptanoate

ethyl 2-hydroxyheptanoate (PubChem CID 12743783) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is ethyl 2-hydroxyheptanoate.

Molecular Properties

Compound Nameethyl 2-hydroxyheptanoate
PubChem CID12743783
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Nameethyl 2-hydroxyheptanoate
SMILESCCCCCC(O)C(=O)OCC
InChIInChI=1S/C9H18O3/c1-3-5-6-7-8(10)9(11)12-4-2/h8,10H,3-7H2,1-2H3
InChIKeyOCNVZDKHNZUBQB-UHFFFAOYSA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.49
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 (2S)-2-hydroxytetracosanoate
CID 98049873
octacosyl 2-hydroxyoctadecanoate
CID 152554946
octadecyl 2-hydroxydocosanoate
CID 22753830
methyl (2S)-2-hydroxyheptanoate
CID 71444954
5-hydroxyoctacosyl 2-hydroxyoctadecanoate
CID 160811798
hexyl 2-hydroxyhexanoate;hydrochloride
CID 174906603
8-hydroxyoctyl 2-hydroxyoctadecanoate
CID 88959227
1-O-ethyl 4-O-octyl 2-hydroxybutanedioate
CID 87357660
ethyl (12R)-2,12-dihydroxyoctadec-9-enoate
CID 91253906
nitroso 2-hydroxydecanoate
CID 175298804
2-hydroxyoctadecanamide
CID 14598043
ethyl 2-hexyloctanoate
CID 18373010

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxyheptanoate?
The IUPAC name of ethyl 2-hydroxyheptanoate (CID 12743783) is ethyl 2-hydroxyheptanoate.
What is the SMILES notation for ethyl 2-hydroxyheptanoate?
The canonical SMILES for ethyl 2-hydroxyheptanoate is CCCCCC(O)C(=O)OCC.
What is the InChIKey of ethyl 2-hydroxyheptanoate?
The InChIKey is OCNVZDKHNZUBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-3-5-6-7-8(10)9(11)12-4-2/h8,10H,3-7H2,1-2H3.
What are the key properties of ethyl 2-hydroxyheptanoate?
ethyl 2-hydroxyheptanoate has a molecular weight of 174.24 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxyheptanoate is sourced from PubChem (CID 12743783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).