2,3-didodecoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-oxobutanoic acid

C37H72O7 — CID 129077500

IUPAC2,3-didodecoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCOC(C(=O)O)C(OCCCCCCCCCCCC)C(=O)OC(C)(C)CCOC(C)(C)C
InChIInChI=1S/C37H72O7/c1-8-10-12-14-16-18-20-22-24-26-29-41-32(34(38)39)33(35(40)44-37(6,7)28-31-43-36(3,4)5)42-30-27-25-23-21-19-17-15-13-11-9-2/h32-33H,8-31H2,1-7H3,(H,38,39)
InChIKeyBVSLWJBQAOMJIB-UHFFFAOYSA-N
MW628.98 g/mol
LogP10.21
Rot. Bonds31

About 2,3-didodecoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-oxobutanoic acid

2,3-didodecoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 129077500) has the molecular formula C37H72O7 and a molecular weight of 628.98 g/mol. Its IUPAC name is 2,3-didodecoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-didodecoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-oxobutanoic acid
PubChem CID129077500
Molecular FormulaC37H72O7
Molecular Weight628.98 g/mol
Exact Mass628.53
IUPAC Name2,3-didodecoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCOC(C(=O)O)C(OCCCCCCCCCCCC)C(=O)OC(C)(C)CCOC(C)(C)C
InChIInChI=1S/C37H72O7/c1-8-10-12-14-16-18-20-22-24-26-29-41-32(34(38)39)33(35(40)44-37(6,7)28-31-43-36(3,4)5)42-30-27-25-23-21-19-17-15-13-11-9-2/h32-33H,8-31H2,1-7H3,(H,38,39)
InChIKeyBVSLWJBQAOMJIB-UHFFFAOYSA-N
XLogP10.21
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.98
LogP ≤ 510.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,3-didodecoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-oxobutanoic 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

(2R,3R)-2,3-didodecoxy-4-hydrazinyl-4-oxobutanoic acid
CID 141133429
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] hydrogen carbonate
CID 88896989
tert-butyl 2-heptoxypropanoate
CID 66337184
2-methyl-2-nonadecoxybutanoic acid
CID 88680932
2-heptoxy-2-methylbutanoic acid
CID 19807820
2,3-dioctadecoxypropyl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate
CID 138458679
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] (E)-tetradec-9-enoate
CID 87726601
2-octadecoxyhenicosyl [2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]sulfanylformate
CID 135127349
(2S)-2-heptoxypropanoic acid
CID 22301798
tert-butyl heptyl carbonate
CID 14883661
tert-butyl dodecyl carbonate
CID 13437280
(2S)-2-butoxy-3-methylbutanoic acid
CID 88938476

Frequently Asked Questions

What is the IUPAC name of 2,3-didodecoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 2,3-didodecoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-oxobutanoic acid (CID 129077500) is 2,3-didodecoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 2,3-didodecoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 2,3-didodecoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-oxobutanoic acid is CCCCCCCCCCCCOC(C(=O)O)C(OCCCCCCCCCCCC)C(=O)OC(C)(C)CCOC(C)(C)C.
What is the InChIKey of 2,3-didodecoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-oxobutanoic acid?
The InChIKey is BVSLWJBQAOMJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72O7/c1-8-10-12-14-16-18-20-22-24-26-29-41-32(34(38)39)33(35(40)44-37(6,7)28-31-43-36(3,4)5)42-30-27-25-23-21-19-17-15-13-11-9-2/h32-33H,8-31H2,1-7H3,(H,38,39).
What are the key properties of 2,3-didodecoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-oxobutanoic acid?
2,3-didodecoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 628.98 g/mol, XLogP of 10.21, 31 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-didodecoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 129077500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).