5-hydroxypentyl 5-methylhexanoate

C12H24O3 — CID 87401154

IUPAC5-hydroxypentyl 5-methylhexanoate
SMILESCC(C)CCCC(=O)OCCCCCO
InChIInChI=1S/C12H24O3/c1-11(2)7-6-8-12(14)15-10-5-3-4-9-13/h11,13H,3-10H2,1-2H3
InChIKeyFFAZGXQAGVXCSR-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.52
Rot. Bonds9

About 5-hydroxypentyl 5-methylhexanoate

5-hydroxypentyl 5-methylhexanoate (PubChem CID 87401154) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 5-hydroxypentyl 5-methylhexanoate.

Molecular Properties

Compound Name5-hydroxypentyl 5-methylhexanoate
PubChem CID87401154
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name5-hydroxypentyl 5-methylhexanoate
SMILESCC(C)CCCC(=O)OCCCCCO
InChIInChI=1S/C12H24O3/c1-11(2)7-6-8-12(14)15-10-5-3-4-9-13/h11,13H,3-10H2,1-2H3
InChIKeyFFAZGXQAGVXCSR-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.52
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

6-hydroxyhexyl 4-methylpentanoate
CID 87401580
14-methylpentadecyl 9-methyldecanoate
CID 139914480
10-methylundecyl 9-methyldecanoate
CID 139914472
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
12-methyltridecyl 11-methyldodecanoate
CID 118937186
bis(18-methylnonadecyl) dodecanedioate
CID 57370184

Frequently Asked Questions

What is the IUPAC name of 5-hydroxypentyl 5-methylhexanoate?
The IUPAC name of 5-hydroxypentyl 5-methylhexanoate (CID 87401154) is 5-hydroxypentyl 5-methylhexanoate.
What is the SMILES notation for 5-hydroxypentyl 5-methylhexanoate?
The canonical SMILES for 5-hydroxypentyl 5-methylhexanoate is CC(C)CCCC(=O)OCCCCCO.
What is the InChIKey of 5-hydroxypentyl 5-methylhexanoate?
The InChIKey is FFAZGXQAGVXCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-11(2)7-6-8-12(14)15-10-5-3-4-9-13/h11,13H,3-10H2,1-2H3.
What are the key properties of 5-hydroxypentyl 5-methylhexanoate?
5-hydroxypentyl 5-methylhexanoate has a molecular weight of 216.32 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxypentyl 5-methylhexanoate is sourced from PubChem (CID 87401154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).