propyl 3,5-dihydroxy-6-methylheptanoate

C11H22O4 — CID 23534108

IUPACpropyl 3,5-dihydroxy-6-methylheptanoate
SMILESCCCOC(=O)CC(O)CC(O)C(C)C
InChIInChI=1S/C11H22O4/c1-4-5-15-11(14)7-9(12)6-10(13)8(2)3/h8-10,12-13H,4-7H2,1-3H3
InChIKeyWSOBQVAVLYDICA-UHFFFAOYSA-N
MW218.29 g/mol
LogP1.10
Rot. Bonds7

About propyl 3,5-dihydroxy-6-methylheptanoate

propyl 3,5-dihydroxy-6-methylheptanoate (PubChem CID 23534108) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is propyl 3,5-dihydroxy-6-methylheptanoate.

Molecular Properties

Compound Namepropyl 3,5-dihydroxy-6-methylheptanoate
PubChem CID23534108
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Namepropyl 3,5-dihydroxy-6-methylheptanoate
SMILESCCCOC(=O)CC(O)CC(O)C(C)C
InChIInChI=1S/C11H22O4/c1-4-5-15-11(14)7-9(12)6-10(13)8(2)3/h8-10,12-13H,4-7H2,1-3H3
InChIKeyWSOBQVAVLYDICA-UHFFFAOYSA-N
XLogP1.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(-)-6-Deoxyerythronolide B
CID 121904
Ethyl 4-hydroxycyclohexanecarboxylate
CID 86973
13-Deethyl-6,12-dideoxy-13-methylerythronolide A
CID 193898
Caylobolide A
CID 11093906
(2R)-2-((2R,5S)-5-((2S)-2-Hydroxybutyl)oxolan-2-YL)propanoic acid
CID 11053074
4-Hydroxy-cyclohexanecarboxylic acid butyl ester
CID 70804341
Bourgeanic acid
CID 10905154
Nonactic acid
CID 12313435
3-Hexyl-4-((R)-2-hydroxytridecyl)-2-oxetanone, (3S,4S)-
CID 10428248
Orlistat (m3)
CID 14607538
(3S,4S)-3-Hexyl-4-((2S)-2-hydroxytridecyl)oxetan-2-one
CID 9968521
Verbalactone
CID 11485584

Frequently Asked Questions

What is the IUPAC name of propyl 3,5-dihydroxy-6-methylheptanoate?
The IUPAC name of propyl 3,5-dihydroxy-6-methylheptanoate (CID 23534108) is propyl 3,5-dihydroxy-6-methylheptanoate.
What is the SMILES notation for propyl 3,5-dihydroxy-6-methylheptanoate?
The canonical SMILES for propyl 3,5-dihydroxy-6-methylheptanoate is CCCOC(=O)CC(O)CC(O)C(C)C.
What is the InChIKey of propyl 3,5-dihydroxy-6-methylheptanoate?
The InChIKey is WSOBQVAVLYDICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-4-5-15-11(14)7-9(12)6-10(13)8(2)3/h8-10,12-13H,4-7H2,1-3H3.
What are the key properties of propyl 3,5-dihydroxy-6-methylheptanoate?
propyl 3,5-dihydroxy-6-methylheptanoate has a molecular weight of 218.29 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3,5-dihydroxy-6-methylheptanoate is sourced from PubChem (CID 23534108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).