[5-hydroxy-4-(hydroxymethyl)pentyl] 2-methylpentanoate

C12H24O4 — CID 88990613

IUPAC[5-hydroxy-4-(hydroxymethyl)pentyl] 2-methylpentanoate
SMILESCCCC(C)C(=O)OCCCC(CO)CO
InChIInChI=1S/C12H24O4/c1-3-5-10(2)12(15)16-7-4-6-11(8-13)9-14/h10-11,13-14H,3-9H2,1-2H3
InChIKeyHRNCTQFQQGNWOO-UHFFFAOYSA-N
MW232.32 g/mol
LogP1.35
Rot. Bonds9

About [5-hydroxy-4-(hydroxymethyl)pentyl] 2-methylpentanoate

[5-hydroxy-4-(hydroxymethyl)pentyl] 2-methylpentanoate (PubChem CID 88990613) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is [5-hydroxy-4-(hydroxymethyl)pentyl] 2-methylpentanoate.

Molecular Properties

Compound Name[5-hydroxy-4-(hydroxymethyl)pentyl] 2-methylpentanoate
PubChem CID88990613
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Name[5-hydroxy-4-(hydroxymethyl)pentyl] 2-methylpentanoate
SMILESCCCC(C)C(=O)OCCCC(CO)CO
InChIInChI=1S/C12H24O4/c1-3-5-10(2)12(15)16-7-4-6-11(8-13)9-14/h10-11,13-14H,3-9H2,1-2H3
InChIKeyHRNCTQFQQGNWOO-UHFFFAOYSA-N
XLogP1.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 3-hydroxy-2-methylpropanoate
CID 14114440
4-hydroxyheptyl 2-hydroxypropanoate
CID 91538962
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
butyl 2-methyloctanoate
CID 54180722
dodecyl 2-methylhexanoate
CID 20682052
decyl 2-methylhexanoate
CID 86220664
propyl 2-methylhexanoate
CID 15464658
5-butoxy-4-methyl-5-oxopentanoic acid
CID 89400293
5-methylhexyl 2-methylheptanoate
CID 18757740
2-(hexoxycarbonylamino)ethyl 2-methylpentanoate
CID 145312831
2-(3-oxobutanoyloxy)ethyl 2-methylpentanoate
CID 123747278

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-4-(hydroxymethyl)pentyl] 2-methylpentanoate?
The IUPAC name of [5-hydroxy-4-(hydroxymethyl)pentyl] 2-methylpentanoate (CID 88990613) is [5-hydroxy-4-(hydroxymethyl)pentyl] 2-methylpentanoate.
What is the SMILES notation for [5-hydroxy-4-(hydroxymethyl)pentyl] 2-methylpentanoate?
The canonical SMILES for [5-hydroxy-4-(hydroxymethyl)pentyl] 2-methylpentanoate is CCCC(C)C(=O)OCCCC(CO)CO.
What is the InChIKey of [5-hydroxy-4-(hydroxymethyl)pentyl] 2-methylpentanoate?
The InChIKey is HRNCTQFQQGNWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4/c1-3-5-10(2)12(15)16-7-4-6-11(8-13)9-14/h10-11,13-14H,3-9H2,1-2H3.
What are the key properties of [5-hydroxy-4-(hydroxymethyl)pentyl] 2-methylpentanoate?
[5-hydroxy-4-(hydroxymethyl)pentyl] 2-methylpentanoate has a molecular weight of 232.32 g/mol, XLogP of 1.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-4-(hydroxymethyl)pentyl] 2-methylpentanoate is sourced from PubChem (CID 88990613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).