3-dodecan-2-yloxycarbonyl-5-hydroxy-3-(2-hydroxypropyl)hexanoic acid

C22H42O6 — CID 87563805

IUPAC3-dodecan-2-yloxycarbonyl-5-hydroxy-3-(2-hydroxypropyl)hexanoic acid
SMILESCCCCCCCCCCC(C)OC(=O)C(CC(=O)O)(CC(C)O)CC(C)O
InChIInChI=1S/C22H42O6/c1-5-6-7-8-9-10-11-12-13-19(4)28-21(27)22(14-17(2)23,15-18(3)24)16-20(25)26/h17-19,23-24H,5-16H2,1-4H3,(H,25,26)
InChIKeyLHTXNGJXPCODFE-UHFFFAOYSA-N
MW402.57 g/mol
LogP4.45
Rot. Bonds17

About 3-dodecan-2-yloxycarbonyl-5-hydroxy-3-(2-hydroxypropyl)hexanoic acid

3-dodecan-2-yloxycarbonyl-5-hydroxy-3-(2-hydroxypropyl)hexanoic acid (PubChem CID 87563805) has the molecular formula C22H42O6 and a molecular weight of 402.57 g/mol. Its IUPAC name is 3-dodecan-2-yloxycarbonyl-5-hydroxy-3-(2-hydroxypropyl)hexanoic acid.

Molecular Properties

Compound Name3-dodecan-2-yloxycarbonyl-5-hydroxy-3-(2-hydroxypropyl)hexanoic acid
PubChem CID87563805
Molecular FormulaC22H42O6
Molecular Weight402.57 g/mol
Exact Mass402.30
IUPAC Name3-dodecan-2-yloxycarbonyl-5-hydroxy-3-(2-hydroxypropyl)hexanoic acid
SMILESCCCCCCCCCCC(C)OC(=O)C(CC(=O)O)(CC(C)O)CC(C)O
InChIInChI=1S/C22H42O6/c1-5-6-7-8-9-10-11-12-13-19(4)28-21(27)22(14-17(2)23,15-18(3)24)16-20(25)26/h17-19,23-24H,5-16H2,1-4H3,(H,25,26)
InChIKeyLHTXNGJXPCODFE-UHFFFAOYSA-N
XLogP4.45
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tridecan-2-yl 2,2,2-trifluoroacetate
CID 536345
dioctan-2-yl 2,2-diethylpropanedioate
CID 91709739
heptadecan-2-yl hydrogen carbonate
CID 87300493
3-butan-2-yloxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid
CID 89052253
decan-2-yl 2,2,3,3,3-pentafluoropropanoate
CID 91691443
decan-2-yl 2-hydroxypropanoate
CID 118918104
pentacosan-2-yl acetate
CID 173416941
23-docosanoyloxytetracosanoic acid
CID 133050807
hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913
29-tetradecanoyloxytriacontanoic acid
CID 175500043
dodecan-2-yl carbamate
CID 87166225

Frequently Asked Questions

What is the IUPAC name of 3-dodecan-2-yloxycarbonyl-5-hydroxy-3-(2-hydroxypropyl)hexanoic acid?
The IUPAC name of 3-dodecan-2-yloxycarbonyl-5-hydroxy-3-(2-hydroxypropyl)hexanoic acid (CID 87563805) is 3-dodecan-2-yloxycarbonyl-5-hydroxy-3-(2-hydroxypropyl)hexanoic acid.
What is the SMILES notation for 3-dodecan-2-yloxycarbonyl-5-hydroxy-3-(2-hydroxypropyl)hexanoic acid?
The canonical SMILES for 3-dodecan-2-yloxycarbonyl-5-hydroxy-3-(2-hydroxypropyl)hexanoic acid is CCCCCCCCCCC(C)OC(=O)C(CC(=O)O)(CC(C)O)CC(C)O.
What is the InChIKey of 3-dodecan-2-yloxycarbonyl-5-hydroxy-3-(2-hydroxypropyl)hexanoic acid?
The InChIKey is LHTXNGJXPCODFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O6/c1-5-6-7-8-9-10-11-12-13-19(4)28-21(27)22(14-17(2)23,15-18(3)24)16-20(25)26/h17-19,23-24H,5-16H2,1-4H3,(H,25,26).
What are the key properties of 3-dodecan-2-yloxycarbonyl-5-hydroxy-3-(2-hydroxypropyl)hexanoic acid?
3-dodecan-2-yloxycarbonyl-5-hydroxy-3-(2-hydroxypropyl)hexanoic acid has a molecular weight of 402.57 g/mol, XLogP of 4.45, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecan-2-yloxycarbonyl-5-hydroxy-3-(2-hydroxypropyl)hexanoic acid is sourced from PubChem (CID 87563805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).