methyl 3-hydroxy-2-propan-2-ylheptanoate

C11H22O3 — CID 62397377

IUPACmethyl 3-hydroxy-2-propan-2-ylheptanoate
SMILESCCCCC(O)C(C(=O)OC)C(C)C
InChIInChI=1S/C11H22O3/c1-5-6-7-9(12)10(8(2)3)11(13)14-4/h8-10,12H,5-7H2,1-4H3
InChIKeyZOMTVVPCJSJQFV-UHFFFAOYSA-N
MW202.29 g/mol
LogP1.98
Rot. Bonds6

About methyl 3-hydroxy-2-propan-2-ylheptanoate

methyl 3-hydroxy-2-propan-2-ylheptanoate (PubChem CID 62397377) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is methyl 3-hydroxy-2-propan-2-ylheptanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-propan-2-ylheptanoate
PubChem CID62397377
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Namemethyl 3-hydroxy-2-propan-2-ylheptanoate
SMILESCCCCC(O)C(C(=O)OC)C(C)C
InChIInChI=1S/C11H22O3/c1-5-6-7-9(12)10(8(2)3)11(13)14-4/h8-10,12H,5-7H2,1-4H3
InChIKeyZOMTVVPCJSJQFV-UHFFFAOYSA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-hydroxy-2-propan-2-yldecanoate
CID 15441038
methyl 3-hydroxy-5-methylsulfanyl-2-propan-2-ylpentanoate
CID 62394214
methyl 4-oxo-2,3-di(propan-2-yl)octanoate
CID 142729967
methyl (2S,3S)-3-hydroxy-2-[(1S)-1-phenylethyl]octanoate
CID 15605723
methyl (2R,3R)-3-hydroxy-2-methylsulfanylheptanoate
CID 14897974
methyl 3-hydroxy-4-methyl-2-propan-2-ylhexanoate
CID 62397567
methyl (2S,3R)-2,3-dihydroxydodecanoate
CID 11806949
methyl (2S,3R)-2,3-dihydroxyhexadecanoate
CID 101007980
methyl (2S,3S)-3-methyl-2-propan-2-ylpentanoate
CID 59686053
methyl (2S)-2-aminohexanoate
CID 7018840
methyl (2S,3S)-2-fluoro-3-hydroxyhexadecanoate
CID 51042609
methyl 3-hydroxy-4-methyl-2-propan-2-ylpentanoate
CID 62397378

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-propan-2-ylheptanoate?
The IUPAC name of methyl 3-hydroxy-2-propan-2-ylheptanoate (CID 62397377) is methyl 3-hydroxy-2-propan-2-ylheptanoate.
What is the SMILES notation for methyl 3-hydroxy-2-propan-2-ylheptanoate?
The canonical SMILES for methyl 3-hydroxy-2-propan-2-ylheptanoate is CCCCC(O)C(C(=O)OC)C(C)C.
What is the InChIKey of methyl 3-hydroxy-2-propan-2-ylheptanoate?
The InChIKey is ZOMTVVPCJSJQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-5-6-7-9(12)10(8(2)3)11(13)14-4/h8-10,12H,5-7H2,1-4H3.
What are the key properties of methyl 3-hydroxy-2-propan-2-ylheptanoate?
methyl 3-hydroxy-2-propan-2-ylheptanoate has a molecular weight of 202.29 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-propan-2-ylheptanoate is sourced from PubChem (CID 62397377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).