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

C19H36O5 — CID 23560390

IUPAC1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate
SMILESCCCCCCOC(=O)C(CC(C)O)C(C)C(=O)OCCCCC
InChIInChI=1S/C19H36O5/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
InChIKeyANWVFKPYFJLBQN-UHFFFAOYSA-N
MW344.49 g/mol
LogP3.87
Rot. Bonds14

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

1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate (PubChem CID 23560390) has the molecular formula C19H36O5 and a molecular weight of 344.49 g/mol. Its IUPAC name is 1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate.

Molecular Properties

Compound Name1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate
PubChem CID23560390
Molecular FormulaC19H36O5
Molecular Weight344.49 g/mol
Exact Mass344.26
IUPAC Name1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate
SMILESCCCCCCOC(=O)C(CC(C)O)C(C)C(=O)OCCCCC
InChIInChI=1S/C19H36O5/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
InChIKeyANWVFKPYFJLBQN-UHFFFAOYSA-N
XLogP3.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 53.87
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

2-Carboxymethyl-4-pentanolide
CID 12008548
2-Ethylhexyl 5-hydroxyeicosanoate
CID 129728526
2-(5-Amyloxymethyl-2-oxotetrahydro-3-furyl)-propanoic acid
CID 129741842
2-(2-Oxo-5-propoxymethyltetrahydro-3-furyl)-propanoic acid
CID 129742433
1-O-tert-butyl 6-O-methyl 3-(2-fluoro-1-hydroxyethyl)hexanedioate
CID 159115727
1-O-tert-butyl 6-O-methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)hexanedioate
CID 161285188
3-Furanacetic acid, 5-decyltetrahydro-alpha-methyl-2-oxo-
CID 587547
5-Acetyloxy-2-methylhexanoic acid
CID 13590759
tert-Butyl 3-hydroxycyclopentanecarboxylate
CID 14009988
Tert-butyl trans-3-hydroxycyclopentanecarboxylate
CID 14009990
cis-tert-butyl (1S,3R)-3-hydroxycyclopentane-1-carboxylate
CID 14009991
trans-tert-butyl (1S,3S)-3-hydroxycyclopentane-1-carboxylate
CID 14009992

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate?
The IUPAC name of 1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate (CID 23560390) is 1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate.
What is the SMILES notation for 1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate?
The canonical SMILES for 1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate is 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?
The InChIKey is ANWVFKPYFJLBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O5/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.
What are the key properties of 1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate?
1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate has a molecular weight of 344.49 g/mol, XLogP of 3.87, 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 is sourced from PubChem (CID 23560390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).