2-methylpropanoyl 4,8-dihydroxyoctanoate

C12H22O5 — CID 87863806

IUPAC2-methylpropanoyl 4,8-dihydroxyoctanoate
SMILESCC(C)C(=O)OC(=O)CCC(O)CCCCO
InChIInChI=1S/C12H22O5/c1-9(2)12(16)17-11(15)7-6-10(14)5-3-4-8-13/h9-10,13-14H,3-8H2,1-2H3
InChIKeyUCYWYQBZPKYGIL-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.02
Rot. Bonds8

About 2-methylpropanoyl 4,8-dihydroxyoctanoate

2-methylpropanoyl 4,8-dihydroxyoctanoate (PubChem CID 87863806) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 2-methylpropanoyl 4,8-dihydroxyoctanoate.

Molecular Properties

Compound Name2-methylpropanoyl 4,8-dihydroxyoctanoate
PubChem CID87863806
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name2-methylpropanoyl 4,8-dihydroxyoctanoate
SMILESCC(C)C(=O)OC(=O)CCC(O)CCCCO
InChIInChI=1S/C12H22O5/c1-9(2)12(16)17-11(15)7-6-10(14)5-3-4-8-13/h9-10,13-14H,3-8H2,1-2H3
InChIKeyUCYWYQBZPKYGIL-UHFFFAOYSA-N
XLogP1.02
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4,8-dihydroxyoctanoate
CID 174750860
methyl 10,18-dihydroxyoctadecanoate
CID 129219404
methyl (9S)-9,16-dihydroxyhexadecanoate
CID 162875043
4,12-dihydroxydodecanoic acid
CID 90020174
ethyl (3R)-3,7-dihydroxyheptanoate
CID 11252487
2,3-dihydroxypropanoyl 6-methylheptanoate
CID 140999025
dipropan-2-yl 4-hydroxyheptanedioate
CID 14639378
heptacosane-1,10,27-triol
CID 56980866
hexacosane-1,8,19,26-tetrol
CID 167004997
hexadecane-1,8,16-triol
CID 11403100
17-methyloctadecane-1,11-diol
CID 91311361
(9S)-9,18-dihydroxyoctadecanoic acid
CID 163000133

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoyl 4,8-dihydroxyoctanoate?
The IUPAC name of 2-methylpropanoyl 4,8-dihydroxyoctanoate (CID 87863806) is 2-methylpropanoyl 4,8-dihydroxyoctanoate.
What is the SMILES notation for 2-methylpropanoyl 4,8-dihydroxyoctanoate?
The canonical SMILES for 2-methylpropanoyl 4,8-dihydroxyoctanoate is CC(C)C(=O)OC(=O)CCC(O)CCCCO.
What is the InChIKey of 2-methylpropanoyl 4,8-dihydroxyoctanoate?
The InChIKey is UCYWYQBZPKYGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-9(2)12(16)17-11(15)7-6-10(14)5-3-4-8-13/h9-10,13-14H,3-8H2,1-2H3.
What are the key properties of 2-methylpropanoyl 4,8-dihydroxyoctanoate?
2-methylpropanoyl 4,8-dihydroxyoctanoate has a molecular weight of 246.30 g/mol, XLogP of 1.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanoyl 4,8-dihydroxyoctanoate is sourced from PubChem (CID 87863806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).