6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-propyloctanoic acid

C19H32O7 — CID 23593023

IUPAC6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-propyloctanoic acid
SMILESC=C(C)C(=O)OCC(O)COC(=O)C(CC)CCCC(CCC)C(=O)O
InChIInChI=1S/C19H32O7/c1-5-8-15(17(21)22)10-7-9-14(6-2)19(24)26-12-16(20)11-25-18(23)13(3)4/h14-16,20H,3,5-12H2,1-2,4H3,(H,21,22)
InChIKeyVWKPIONKMMBGIO-UHFFFAOYSA-N
MW372.46 g/mol
LogP2.71
Rot. Bonds14

About 6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-propyloctanoic acid

6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-propyloctanoic acid (PubChem CID 23593023) has the molecular formula C19H32O7 and a molecular weight of 372.46 g/mol. Its IUPAC name is 6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-propyloctanoic acid.

Molecular Properties

Compound Name6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-propyloctanoic acid
PubChem CID23593023
Molecular FormulaC19H32O7
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Name6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-propyloctanoic acid
SMILESC=C(C)C(=O)OCC(O)COC(=O)C(CC)CCCC(CCC)C(=O)O
InChIInChI=1S/C19H32O7/c1-5-8-15(17(21)22)10-7-9-14(6-2)19(24)26-12-16(20)11-25-18(23)13(3)4/h14-16,20H,3,5-12H2,1-2,4H3,(H,21,22)
InChIKeyVWKPIONKMMBGIO-UHFFFAOYSA-N
XLogP2.71
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-propyloctanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Acryloyloxy)-3-hydroxypropyl 7,7-dimethyloctanoate
CID 168446777
[(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] decanoate
CID 162915597
[(2R)-3-acetyloxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate
CID 162940960
[(2S)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] nonanoate
CID 163024862
[(2R)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate
CID 163029720
12-Hydroxyoctadecanoic acid;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 168582
12-Hydroxyoctadecanoic acid;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 6454507
12-Hydroxyoctadecanoic acid;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);oxiran-2-ylmethyl 2-methylprop-2-enoate;propane-1,2-diol
CID 170851902
2-[(2-Hydroxy-3-icosanoyloxypropoxy)methyl]prop-2-enoic acid
CID 163115700
12-Hydroxyoctadecanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 88609159
Glycerol dodecanoate acrylate
CID 172640442
(2-Hydroxy-3-prop-2-enoyloxypropyl) 7,7-dimethyloctanoate
CID 85785159

Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-propyloctanoic acid?
The IUPAC name of 6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-propyloctanoic acid (CID 23593023) is 6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-propyloctanoic acid.
What is the SMILES notation for 6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-propyloctanoic acid?
The canonical SMILES for 6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-propyloctanoic acid is C=C(C)C(=O)OCC(O)COC(=O)C(CC)CCCC(CCC)C(=O)O.
What is the InChIKey of 6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-propyloctanoic acid?
The InChIKey is VWKPIONKMMBGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O7/c1-5-8-15(17(21)22)10-7-9-14(6-2)19(24)26-12-16(20)11-25-18(23)13(3)4/h14-16,20H,3,5-12H2,1-2,4H3,(H,21,22).
What are the key properties of 6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-propyloctanoic acid?
6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-propyloctanoic acid has a molecular weight of 372.46 g/mol, XLogP of 2.71, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonyl-2-propyloctanoic acid is sourced from PubChem (CID 23593023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).