3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate

C31H62O5 — CID 91132998

IUPAC3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCO.CCCCCCCCCCCCCCCCCCOC(=O)C(C)CC
InChIInChI=1S/C23H46O2.C8H16O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(24)22(3)5-2;1-3-7(2)8(10)11-6-4-5-9/h22H,4-21H2,1-3H3;7,9H,3-6H2,1-2H3
InChIKeyVYVLEBUZBOUVGU-UHFFFAOYSA-N
MW514.83 g/mol
LogP8.80
Rot. Bonds24

About 3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate

3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate (PubChem CID 91132998) has the molecular formula C31H62O5 and a molecular weight of 514.83 g/mol. Its IUPAC name is 3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate.

Molecular Properties

Compound Name3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate
PubChem CID91132998
Molecular FormulaC31H62O5
Molecular Weight514.83 g/mol
Exact Mass514.46
IUPAC Name3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCO.CCCCCCCCCCCCCCCCCCOC(=O)C(C)CC
InChIInChI=1S/C23H46O2.C8H16O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(24)22(3)5-2;1-3-7(2)8(10)11-6-4-5-9/h22H,4-21H2,1-3H3;7,9H,3-6H2,1-2H3
InChIKeyVYVLEBUZBOUVGU-UHFFFAOYSA-N
XLogP8.80
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.83
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-[decyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate
CID 176936737
1-O-(2-hydroxyethyl) 3-O-octadecyl 2-methylpropanedioate
CID 153438598
decyl 2-methylhexanoate
CID 86220664
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
dodecyl 2-methylhexanoate
CID 20682052
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
9-[hexyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate;2-methylpent-1-ene;propane
CID 176936739
propyl (2R)-2-methylbutanoate
CID 86306230
octadecyl (2R,4R,6R)-2,4,6-trimethyloctanoate
CID 162928818
heptyl 2-methyl-3-oxobutanoate
CID 176903126
butyl 2-methyloctanoate
CID 54180722

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate?
The IUPAC name of 3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate (CID 91132998) is 3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate.
What is the SMILES notation for 3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate?
The canonical SMILES for 3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate is CCC(C)C(=O)OCCCO.CCCCCCCCCCCCCCCCCCOC(=O)C(C)CC.
What is the InChIKey of 3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate?
The InChIKey is VYVLEBUZBOUVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2.C8H16O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(24)22(3)5-2;1-3-7(2)8(10)11-6-4-5-9/h22H,4-21H2,1-3H3;7,9H,3-6H2,1-2H3.
What are the key properties of 3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate?
3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate has a molecular weight of 514.83 g/mol, XLogP of 8.80, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate is sourced from PubChem (CID 91132998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).