1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate;methane

C21H44O5 — CID 159653513

IUPAC1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate;methane
SMILESC.C.CCCCCCOC(=O)C(CC(C)O)C(C)C(=O)OCCCCC
InChIInChI=1S/C19H36O5.2CH4/c1-5-7-9-11-13-24-19(22)17(14-15(3)20)16(4)18(21)23-12-10-8-6-2;;/h15-17,20H,5-14H2,1-4H3;2*1H4
InChIKeyMRWKYJBTVFIARQ-UHFFFAOYSA-N
MW376.58 g/mol
LogP5.14
Rot. Bonds14

About 1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate;methane

1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate;methane (PubChem CID 159653513) has the molecular formula C21H44O5 and a molecular weight of 376.58 g/mol. Its IUPAC name is 1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate;methane.

Molecular Properties

Compound Name1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate;methane
PubChem CID159653513
Molecular FormulaC21H44O5
Molecular Weight376.58 g/mol
Exact Mass376.32
IUPAC Name1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate;methane
SMILESC.C.CCCCCCOC(=O)C(CC(C)O)C(C)C(=O)OCCCCC
InChIInChI=1S/C19H36O5.2CH4/c1-5-7-9-11-13-24-19(22)17(14-15(3)20)16(4)18(21)23-12-10-8-6-2;;/h15-17,20H,5-14H2,1-4H3;2*1H4
InChIKeyMRWKYJBTVFIARQ-UHFFFAOYSA-N
XLogP5.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 55.14
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

1-O,3-O-diheptyl 2-O-(2-hydroxypropyl) butane-1,2,3-tricarboxylate
CID 101278999
octadecyl 2-hydroxypropanoate;zinc
CID 174699116
2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid
CID 141208377
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
octyl (2S,3S)-3-hydroxy-2-methylpentanoate
CID 100966025
lithium;hexadecyl 2-hydroxypropanoate;hydride
CID 174573457
2,3-dimethyl-4-oxo-4-pentoxybutanoic acid
CID 23514768
3-O-(3-hydroxybutyl) 1-O,2-O-dipentyl butane-1,2,3-tricarboxylate
CID 101279037
1-O,3-O-diheptyl 2-O-(4-hydroxybutyl) butane-1,2,3-tricarboxylate
CID 101279047
1-O,3-O-diheptyl 2-O-(2-hydroxybutyl) butane-1,2,3-tricarboxylate
CID 101279023
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate;methane?
The IUPAC name of 1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate;methane (CID 159653513) is 1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate;methane.
What is the SMILES notation for 1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate;methane?
The canonical SMILES for 1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate;methane is C.C.CCCCCCOC(=O)C(CC(C)O)C(C)C(=O)OCCCCC.
What is the InChIKey of 1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate;methane?
The InChIKey is MRWKYJBTVFIARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O5.2CH4/c1-5-7-9-11-13-24-19(22)17(14-15(3)20)16(4)18(21)23-12-10-8-6-2;;/h15-17,20H,5-14H2,1-4H3;2*1H4.
What are the key properties of 1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate;methane?
1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate;methane has a molecular weight of 376.58 g/mol, XLogP of 5.14, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate;methane is sourced from PubChem (CID 159653513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).