decyl 3-hydroxybutanoate;2-methylbutan-2-ol

C19H40O4 — CID 91428720

IUPACdecyl 3-hydroxybutanoate;2-methylbutan-2-ol
SMILESCCC(C)(C)O.CCCCCCCCCCOC(=O)CC(C)O
InChIInChI=1S/C14H28O3.C5H12O/c1-3-4-5-6-7-8-9-10-11-17-14(16)12-13(2)15;1-4-5(2,3)6/h13,15H,3-12H2,1-2H3;6H,4H2,1-3H3
InChIKeyQTOMYQSUOMRGIZ-UHFFFAOYSA-N
MW332.53 g/mol
LogP4.61
Rot. Bonds12

About decyl 3-hydroxybutanoate;2-methylbutan-2-ol

decyl 3-hydroxybutanoate;2-methylbutan-2-ol (PubChem CID 91428720) has the molecular formula C19H40O4 and a molecular weight of 332.53 g/mol. Its IUPAC name is decyl 3-hydroxybutanoate;2-methylbutan-2-ol.

Molecular Properties

Compound Namedecyl 3-hydroxybutanoate;2-methylbutan-2-ol
PubChem CID91428720
Molecular FormulaC19H40O4
Molecular Weight332.53 g/mol
Exact Mass332.29
IUPAC Namedecyl 3-hydroxybutanoate;2-methylbutan-2-ol
SMILESCCC(C)(C)O.CCCCCCCCCCOC(=O)CC(C)O
InChIInChI=1S/C14H28O3.C5H12O/c1-3-4-5-6-7-8-9-10-11-17-14(16)12-13(2)15;1-4-5(2,3)6/h13,15H,3-12H2,1-2H3;6H,4H2,1-3H3
InChIKeyQTOMYQSUOMRGIZ-UHFFFAOYSA-N
XLogP4.61
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 54.61
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

dodecyl 3-hydroxybutanoate
CID 18955122
nonyl 4-hydroxy-3-methylpentanoate
CID 19013949
butyl 3-hydroxy-3-(3-hydroxybutanoyloxy)butanoate
CID 175200786
nonyl 3-methylbutanoate
CID 5463914
pentyl 4,4-dihydroxy-3-methylbutanoate
CID 89428735
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
tetradecyl 3,5,5-trimethylhexanoate
CID 91693568
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
1-O-ethyl 4-O-octyl 2-hydroxybutanedioate
CID 87357660
1-O,3-O-diheptyl 2-O-(2-hydroxypropyl) butane-1,2,3-tricarboxylate
CID 101278999
octyl 3,3,4-trimethylpentanoate
CID 174270900
decyl 3-(2-methylbutan-2-yl)dodecanoate
CID 169107537

Frequently Asked Questions

What is the IUPAC name of decyl 3-hydroxybutanoate;2-methylbutan-2-ol?
The IUPAC name of decyl 3-hydroxybutanoate;2-methylbutan-2-ol (CID 91428720) is decyl 3-hydroxybutanoate;2-methylbutan-2-ol.
What is the SMILES notation for decyl 3-hydroxybutanoate;2-methylbutan-2-ol?
The canonical SMILES for decyl 3-hydroxybutanoate;2-methylbutan-2-ol is CCC(C)(C)O.CCCCCCCCCCOC(=O)CC(C)O.
What is the InChIKey of decyl 3-hydroxybutanoate;2-methylbutan-2-ol?
The InChIKey is QTOMYQSUOMRGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3.C5H12O/c1-3-4-5-6-7-8-9-10-11-17-14(16)12-13(2)15;1-4-5(2,3)6/h13,15H,3-12H2,1-2H3;6H,4H2,1-3H3.
What are the key properties of decyl 3-hydroxybutanoate;2-methylbutan-2-ol?
decyl 3-hydroxybutanoate;2-methylbutan-2-ol has a molecular weight of 332.53 g/mol, XLogP of 4.61, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 3-hydroxybutanoate;2-methylbutan-2-ol is sourced from PubChem (CID 91428720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).