nonyl 4-hydroxy-3-methylpentanoate

C15H30O3 — CID 19013949

IUPACnonyl 4-hydroxy-3-methylpentanoate
SMILESCCCCCCCCCOC(=O)CC(C)C(C)O
InChIInChI=1S/C15H30O3/c1-4-5-6-7-8-9-10-11-18-15(17)12-13(2)14(3)16/h13-14,16H,4-12H2,1-3H3
InChIKeyJBMFBHTZGSRGFQ-UHFFFAOYSA-N
MW258.40 g/mol
LogP3.69
Rot. Bonds11

About nonyl 4-hydroxy-3-methylpentanoate

nonyl 4-hydroxy-3-methylpentanoate (PubChem CID 19013949) has the molecular formula C15H30O3 and a molecular weight of 258.40 g/mol. Its IUPAC name is nonyl 4-hydroxy-3-methylpentanoate.

Molecular Properties

Compound Namenonyl 4-hydroxy-3-methylpentanoate
PubChem CID19013949
Molecular FormulaC15H30O3
Molecular Weight258.40 g/mol
Exact Mass258.22
IUPAC Namenonyl 4-hydroxy-3-methylpentanoate
SMILESCCCCCCCCCOC(=O)CC(C)C(C)O
InChIInChI=1S/C15H30O3/c1-4-5-6-7-8-9-10-11-18-15(17)12-13(2)14(3)16/h13-14,16H,4-12H2,1-3H3
InChIKeyJBMFBHTZGSRGFQ-UHFFFAOYSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 53.69
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

dodecyl 3-hydroxybutanoate
CID 18955122
pentyl 4,4-dihydroxy-3-methylbutanoate
CID 89428735
nonyl 3-methylbutanoate
CID 5463914
butane-2,3-diol;pentyl propanoate
CID 21327819
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
1-O-ethyl 4-O-octyl 2-hydroxybutanedioate
CID 87357660
octadecyl 3-hydroxydocosanoate
CID 139650749
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
tridecyl 3,3-bis(sulfanyl)propanoate
CID 123399536
1-O-methyl 4-O-octadecyl 2-methylbutanedioate
CID 66548315
decyl 3-hydroxybutanoate;2-methylbutan-2-ol
CID 91428720
dihexadecyl butanedioate
CID 3572854

Frequently Asked Questions

What is the IUPAC name of nonyl 4-hydroxy-3-methylpentanoate?
The IUPAC name of nonyl 4-hydroxy-3-methylpentanoate (CID 19013949) is nonyl 4-hydroxy-3-methylpentanoate.
What is the SMILES notation for nonyl 4-hydroxy-3-methylpentanoate?
The canonical SMILES for nonyl 4-hydroxy-3-methylpentanoate is CCCCCCCCCOC(=O)CC(C)C(C)O.
What is the InChIKey of nonyl 4-hydroxy-3-methylpentanoate?
The InChIKey is JBMFBHTZGSRGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O3/c1-4-5-6-7-8-9-10-11-18-15(17)12-13(2)14(3)16/h13-14,16H,4-12H2,1-3H3.
What are the key properties of nonyl 4-hydroxy-3-methylpentanoate?
nonyl 4-hydroxy-3-methylpentanoate has a molecular weight of 258.40 g/mol, XLogP of 3.69, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 4-hydroxy-3-methylpentanoate is sourced from PubChem (CID 19013949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).