3-hydroxypropyl 4-methylpentanoate

C9H18O3 — CID 87401837

IUPAC3-hydroxypropyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OCCCO
InChIInChI=1S/C9H18O3/c1-8(2)4-5-9(11)12-7-3-6-10/h8,10H,3-7H2,1-2H3
InChIKeyANBACOJRFZSYKJ-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.35
Rot. Bonds6

About 3-hydroxypropyl 4-methylpentanoate

3-hydroxypropyl 4-methylpentanoate (PubChem CID 87401837) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-hydroxypropyl 4-methylpentanoate.

Molecular Properties

Compound Name3-hydroxypropyl 4-methylpentanoate
PubChem CID87401837
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name3-hydroxypropyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OCCCO
InChIInChI=1S/C9H18O3/c1-8(2)4-5-9(11)12-7-3-6-10/h8,10H,3-7H2,1-2H3
InChIKeyANBACOJRFZSYKJ-UHFFFAOYSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.35
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
15-methylhexadecyl 4-methylpentanoate
CID 175048377
12-methyltridecyl 4-methylpentanoate
CID 175056359
5-hydroxypentyl 5-methylhexanoate
CID 87401154
2-[2-[2-[2-(4-methylpentanoyloxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylpentanoate
CID 88715072
bis(4-methylpentyl) heptadecanedioate
CID 87117081
bis(5-methylhexyl) nonanedioate
CID 134283781
4-methylpentyl 16-methylheptadecanoate
CID 118937191
10-methylundecyl 9-methyldecanoate
CID 139914472
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 4-methylpentanoate?
The IUPAC name of 3-hydroxypropyl 4-methylpentanoate (CID 87401837) is 3-hydroxypropyl 4-methylpentanoate.
What is the SMILES notation for 3-hydroxypropyl 4-methylpentanoate?
The canonical SMILES for 3-hydroxypropyl 4-methylpentanoate is CC(C)CCC(=O)OCCCO.
What is the InChIKey of 3-hydroxypropyl 4-methylpentanoate?
The InChIKey is ANBACOJRFZSYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-8(2)4-5-9(11)12-7-3-6-10/h8,10H,3-7H2,1-2H3.
What are the key properties of 3-hydroxypropyl 4-methylpentanoate?
3-hydroxypropyl 4-methylpentanoate has a molecular weight of 174.24 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 4-methylpentanoate is sourced from PubChem (CID 87401837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).