(6-hydroxy-3-methylhexan-3-yl) pentanoate

C12H24O3 — CID 88900060

IUPAC(6-hydroxy-3-methylhexan-3-yl) pentanoate
SMILESCCCCC(=O)OC(C)(CC)CCCO
InChIInChI=1S/C12H24O3/c1-4-6-8-11(14)15-12(3,5-2)9-7-10-13/h13H,4-10H2,1-3H3
InChIKeyXINJLSYNFXDKRE-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.66
Rot. Bonds8

About (6-hydroxy-3-methylhexan-3-yl) pentanoate

(6-hydroxy-3-methylhexan-3-yl) pentanoate (PubChem CID 88900060) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is (6-hydroxy-3-methylhexan-3-yl) pentanoate.

Molecular Properties

Compound Name(6-hydroxy-3-methylhexan-3-yl) pentanoate
PubChem CID88900060
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name(6-hydroxy-3-methylhexan-3-yl) pentanoate
SMILESCCCCC(=O)OC(C)(CC)CCCO
InChIInChI=1S/C12H24O3/c1-4-6-8-11(14)15-12(3,5-2)9-7-10-13/h13H,4-10H2,1-3H3
InChIKeyXINJLSYNFXDKRE-UHFFFAOYSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methylheptan-4-yl pentanoate
CID 170214074
bis(3-methylhexan-3-yl) butanedioate
CID 22726145
(1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate
CID 102118661
bis(3-methylpentan-3-yl) hexanedioate
CID 141267007
9-methylnonadecan-9-yl octadecanoate
CID 87086259
bis(3-methylpentan-3-yl) butanedioate
CID 141267008
(2-hexanoyloxy-2-methylbutyl) hexanoate
CID 174924945
6-methyldodecan-6-yl 4-aminobutanoate
CID 174355900
(5-hydroxy-3-methyl-3-nonadecanoyloxypentyl) nonadecanoate
CID 102118680
tert-butyl pentanoate;hydrazine
CID 174371267
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
2,3,4-trimethylpentan-2-yl decanoate
CID 593129

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-3-methylhexan-3-yl) pentanoate?
The IUPAC name of (6-hydroxy-3-methylhexan-3-yl) pentanoate (CID 88900060) is (6-hydroxy-3-methylhexan-3-yl) pentanoate.
What is the SMILES notation for (6-hydroxy-3-methylhexan-3-yl) pentanoate?
The canonical SMILES for (6-hydroxy-3-methylhexan-3-yl) pentanoate is CCCCC(=O)OC(C)(CC)CCCO.
What is the InChIKey of (6-hydroxy-3-methylhexan-3-yl) pentanoate?
The InChIKey is XINJLSYNFXDKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-4-6-8-11(14)15-12(3,5-2)9-7-10-13/h13H,4-10H2,1-3H3.
What are the key properties of (6-hydroxy-3-methylhexan-3-yl) pentanoate?
(6-hydroxy-3-methylhexan-3-yl) pentanoate has a molecular weight of 216.32 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-3-methylhexan-3-yl) pentanoate is sourced from PubChem (CID 88900060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).