1-O-(2-hydroxypropyl) 5-O-(3-methylbutyl) 4-ethyl-2-methylpentanedioate

C16H30O5 — CID 54187817

IUPAC1-O-(2-hydroxypropyl) 5-O-(3-methylbutyl) 4-ethyl-2-methylpentanedioate
SMILESCCC(CC(C)C(=O)OCC(C)O)C(=O)OCCC(C)C
InChIInChI=1S/C16H30O5/c1-6-14(16(19)20-8-7-11(2)3)9-12(4)15(18)21-10-13(5)17/h11-14,17H,6-10H2,1-5H3
InChIKeyPGIKFAZPMWFKJL-UHFFFAOYSA-N
MW302.41 g/mol
LogP2.55
Rot. Bonds10

About 1-O-(2-hydroxypropyl) 5-O-(3-methylbutyl) 4-ethyl-2-methylpentanedioate

1-O-(2-hydroxypropyl) 5-O-(3-methylbutyl) 4-ethyl-2-methylpentanedioate (PubChem CID 54187817) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is 1-O-(2-hydroxypropyl) 5-O-(3-methylbutyl) 4-ethyl-2-methylpentanedioate.

Molecular Properties

Compound Name1-O-(2-hydroxypropyl) 5-O-(3-methylbutyl) 4-ethyl-2-methylpentanedioate
PubChem CID54187817
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Name1-O-(2-hydroxypropyl) 5-O-(3-methylbutyl) 4-ethyl-2-methylpentanedioate
SMILESCCC(CC(C)C(=O)OCC(C)O)C(=O)OCCC(C)C
InChIInChI=1S/C16H30O5/c1-6-14(16(19)20-8-7-11(2)3)9-12(4)15(18)21-10-13(5)17/h11-14,17H,6-10H2,1-5H3
InChIKeyPGIKFAZPMWFKJL-UHFFFAOYSA-N
XLogP2.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-(2-hydroxypropyl) 5-O-(3-methylbutyl) 4-ethyl-2-methylpentanedioate with MolForge

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Related Compounds

4-(2-hydroxypropoxycarbonyl)-2-methylhexanoic acid
CID 91349360
pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate
CID 166057614
dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
icosakis(2-prop-2-enoyloxyethyl) 1-methylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 58241540
bis(2-hydroxypropyl) 2-ethyl-4-methylpentanedioate;2-(dimethylamino)ethyl 2,2-dimethylbutanoate
CID 158225979
1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate
CID 166589996
[(2R)-2-hydroxypropyl] (2R)-2-ethylhexanoate
CID 93482323
1-O-(3-hydroperoxysulfonothioyl-3-hydroxypropyl) 5-O-methyl 2-ethyl-4-methylpentanedioate
CID 118582659
3-methylbutyl 2-hydroxybutanoate
CID 14923813
octakis(2-cyanoethyl) 1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylate
CID 140595854
1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-4-methylpentanedioate
CID 22892400
2-[4,6-dicarboxy-2-ethyl-9-(2-hydroxyethoxy)-8-methyl-9-oxononanoyl]oxyethyl-trimethylphosphanium
CID 121284816

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxypropyl) 5-O-(3-methylbutyl) 4-ethyl-2-methylpentanedioate?
The IUPAC name of 1-O-(2-hydroxypropyl) 5-O-(3-methylbutyl) 4-ethyl-2-methylpentanedioate (CID 54187817) is 1-O-(2-hydroxypropyl) 5-O-(3-methylbutyl) 4-ethyl-2-methylpentanedioate.
What is the SMILES notation for 1-O-(2-hydroxypropyl) 5-O-(3-methylbutyl) 4-ethyl-2-methylpentanedioate?
The canonical SMILES for 1-O-(2-hydroxypropyl) 5-O-(3-methylbutyl) 4-ethyl-2-methylpentanedioate is CCC(CC(C)C(=O)OCC(C)O)C(=O)OCCC(C)C.
What is the InChIKey of 1-O-(2-hydroxypropyl) 5-O-(3-methylbutyl) 4-ethyl-2-methylpentanedioate?
The InChIKey is PGIKFAZPMWFKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O5/c1-6-14(16(19)20-8-7-11(2)3)9-12(4)15(18)21-10-13(5)17/h11-14,17H,6-10H2,1-5H3.
What are the key properties of 1-O-(2-hydroxypropyl) 5-O-(3-methylbutyl) 4-ethyl-2-methylpentanedioate?
1-O-(2-hydroxypropyl) 5-O-(3-methylbutyl) 4-ethyl-2-methylpentanedioate has a molecular weight of 302.41 g/mol, XLogP of 2.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxypropyl) 5-O-(3-methylbutyl) 4-ethyl-2-methylpentanedioate is sourced from PubChem (CID 54187817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).