ethyl 7-hydroxy-3-methylheptanoate

C10H20O3 — CID 15832984

IUPACethyl 7-hydroxy-3-methylheptanoate
SMILESCCOC(=O)CC(C)CCCCO
InChIInChI=1S/C10H20O3/c1-3-13-10(12)8-9(2)6-4-5-7-11/h9,11H,3-8H2,1-2H3
InChIKeyXKAKCQMESSYBHJ-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.74
Rot. Bonds7

About ethyl 7-hydroxy-3-methylheptanoate

ethyl 7-hydroxy-3-methylheptanoate (PubChem CID 15832984) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is ethyl 7-hydroxy-3-methylheptanoate.

Molecular Properties

Compound Nameethyl 7-hydroxy-3-methylheptanoate
PubChem CID15832984
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Nameethyl 7-hydroxy-3-methylheptanoate
SMILESCCOC(=O)CC(C)CCCCO
InChIInChI=1S/C10H20O3/c1-3-13-10(12)8-9(2)6-4-5-7-11/h9,11H,3-8H2,1-2H3
InChIKeyXKAKCQMESSYBHJ-UHFFFAOYSA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

Computed Properties (RDKit)

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

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Related Compounds

diethyl 3-methylheptanedioate
CID 121008602
ethyl (3R)-3,7-dihydroxyheptanoate
CID 11252487
ethyl (3R)-3,7,7-trimethyloctanoate
CID 138487370
ethyl 2-(6-hydroxyhexan-2-ylamino)acetate
CID 22677733
ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl (3S)-3-amino-6-hydroxyhexanoate
CID 129027170
diethyl 4-methylhexadecanedioate
CID 87116556
diethyl 4-methylpentadecanedioate
CID 87116582
ethyl (4S)-4-methylnonanoate
CID 92950939
butyl 3-methyldodecanoate
CID 88963101
ethyl (3S)-3,5-dimethylhexanoate
CID 12830074
2-ethoxycarbonyl-6-hydroxyhexanoic acid
CID 54281479

Frequently Asked Questions

What is the IUPAC name of ethyl 7-hydroxy-3-methylheptanoate?
The IUPAC name of ethyl 7-hydroxy-3-methylheptanoate (CID 15832984) is ethyl 7-hydroxy-3-methylheptanoate.
What is the SMILES notation for ethyl 7-hydroxy-3-methylheptanoate?
The canonical SMILES for ethyl 7-hydroxy-3-methylheptanoate is CCOC(=O)CC(C)CCCCO.
What is the InChIKey of ethyl 7-hydroxy-3-methylheptanoate?
The InChIKey is XKAKCQMESSYBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-3-13-10(12)8-9(2)6-4-5-7-11/h9,11H,3-8H2,1-2H3.
What are the key properties of ethyl 7-hydroxy-3-methylheptanoate?
ethyl 7-hydroxy-3-methylheptanoate has a molecular weight of 188.27 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-hydroxy-3-methylheptanoate is sourced from PubChem (CID 15832984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).