ditetradecan-3-yl 2-hydroxybutanedioate

C32H62O5 — CID 142738536

IUPACditetradecan-3-yl 2-hydroxybutanedioate
SMILESCCCCCCCCCCCC(CC)OC(=O)CC(O)C(=O)OC(CC)CCCCCCCCCCC
InChIInChI=1S/C32H62O5/c1-5-9-11-13-15-17-19-21-23-25-28(7-3)36-31(34)27-30(33)32(35)37-29(8-4)26-24-22-20-18-16-14-12-10-6-2/h28-30,33H,5-27H2,1-4H3
InChIKeyJUTKRMKADWSJKY-UHFFFAOYSA-N
MW526.84 g/mol
LogP9.22
Rot. Bonds27

About ditetradecan-3-yl 2-hydroxybutanedioate

ditetradecan-3-yl 2-hydroxybutanedioate (PubChem CID 142738536) has the molecular formula C32H62O5 and a molecular weight of 526.84 g/mol. Its IUPAC name is ditetradecan-3-yl 2-hydroxybutanedioate.

Molecular Properties

Compound Nameditetradecan-3-yl 2-hydroxybutanedioate
PubChem CID142738536
Molecular FormulaC32H62O5
Molecular Weight526.84 g/mol
Exact Mass526.46
IUPAC Nameditetradecan-3-yl 2-hydroxybutanedioate
SMILESCCCCCCCCCCCC(CC)OC(=O)CC(O)C(=O)OC(CC)CCCCCCCCCCC
InChIInChI=1S/C32H62O5/c1-5-9-11-13-15-17-19-21-23-25-28(7-3)36-31(34)27-30(33)32(35)37-29(8-4)26-24-22-20-18-16-14-12-10-6-2/h28-30,33H,5-27H2,1-4H3
InChIKeyJUTKRMKADWSJKY-UHFFFAOYSA-N
XLogP9.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.84
LogP ≤ 59.22
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-hydroxyoctadecanoic acid;octan-3-yl 2-hydroxyoctadecanoate
CID 158065862
dodecan-3-yl pentadecanoate
CID 54131907
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl tetracosanoate
CID 87222171
undecan-3-yl nonanoate
CID 140749833
nonan-3-yl 2-methylpropanoate
CID 141408471
tetradecan-3-yl butanoate
CID 551228
octan-3-yl octanoate
CID 22035452
dioctan-3-yl butanedioate
CID 22101652
2-(2-decan-3-yloxy-2-oxoethyl)hexanoic acid
CID 141394473
pentadecan-3-yl 2-bromoacetate
CID 536337
[(2S)-1,5-di(heptadecan-3-yloxy)-1,5-dioxopentan-2-yl]azanide;propan-2-ol;yttrium
CID 176974942

Frequently Asked Questions

What is the IUPAC name of ditetradecan-3-yl 2-hydroxybutanedioate?
The IUPAC name of ditetradecan-3-yl 2-hydroxybutanedioate (CID 142738536) is ditetradecan-3-yl 2-hydroxybutanedioate.
What is the SMILES notation for ditetradecan-3-yl 2-hydroxybutanedioate?
The canonical SMILES for ditetradecan-3-yl 2-hydroxybutanedioate is CCCCCCCCCCCC(CC)OC(=O)CC(O)C(=O)OC(CC)CCCCCCCCCCC.
What is the InChIKey of ditetradecan-3-yl 2-hydroxybutanedioate?
The InChIKey is JUTKRMKADWSJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O5/c1-5-9-11-13-15-17-19-21-23-25-28(7-3)36-31(34)27-30(33)32(35)37-29(8-4)26-24-22-20-18-16-14-12-10-6-2/h28-30,33H,5-27H2,1-4H3.
What are the key properties of ditetradecan-3-yl 2-hydroxybutanedioate?
ditetradecan-3-yl 2-hydroxybutanedioate has a molecular weight of 526.84 g/mol, XLogP of 9.22, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditetradecan-3-yl 2-hydroxybutanedioate is sourced from PubChem (CID 142738536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).