didecyl 2-[(3-methylphenyl)methyl]butanedioate

C32H54O4 — CID 71443420

IUPACdidecyl 2-[(3-methylphenyl)methyl]butanedioate
SMILESCCCCCCCCCCOC(=O)CC(Cc1cccc(C)c1)C(=O)OCCCCCCCCCC
InChIInChI=1S/C32H54O4/c1-4-6-8-10-12-14-16-18-23-35-31(33)27-30(26-29-22-20-21-28(3)25-29)32(34)36-24-19-17-15-13-11-9-7-5-2/h20-22,25,30H,4-19,23-24,26-27H2,1-3H3
InChIKeyYPGIGEBPEYLFJT-UHFFFAOYSA-N
MW502.78 g/mol
LogP8.91
Rot. Bonds23

About didecyl 2-[(3-methylphenyl)methyl]butanedioate

didecyl 2-[(3-methylphenyl)methyl]butanedioate (PubChem CID 71443420) has the molecular formula C32H54O4 and a molecular weight of 502.78 g/mol. Its IUPAC name is didecyl 2-[(3-methylphenyl)methyl]butanedioate.

Molecular Properties

Compound Namedidecyl 2-[(3-methylphenyl)methyl]butanedioate
PubChem CID71443420
Molecular FormulaC32H54O4
Molecular Weight502.78 g/mol
Exact Mass502.40
IUPAC Namedidecyl 2-[(3-methylphenyl)methyl]butanedioate
SMILESCCCCCCCCCCOC(=O)CC(Cc1cccc(C)c1)C(=O)OCCCCCCCCCC
InChIInChI=1S/C32H54O4/c1-4-6-8-10-12-14-16-18-23-35-31(33)27-30(26-29-22-20-21-28(3)25-29)32(34)36-24-19-17-15-13-11-9-7-5-2/h20-22,25,30H,4-19,23-24,26-27H2,1-3H3
InChIKeyYPGIGEBPEYLFJT-UHFFFAOYSA-N
XLogP8.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.78
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dihexyl 2-benzylbutanedioate
CID 71443446
dihexyl 2-ethylbutanedioate
CID 138539583
1-O-hexyl 4-O-(3-methylphenyl) butanedioate
CID 91702060
diethyl (2S)-2-benzylbutanedioate
CID 24748926
1-O-heptyl 10-O-(3-methylphenyl) decanedioate
CID 91704301
10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298
5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate
CID 91707177
heptadecyl 3-methylbenzoate
CID 530478
ethyl (2R)-2-amino-3-(3-methylphenyl)propanoate
CID 92959953
heptyl 2-[2-(3-methylphenoxy)-2-oxoethoxy]acetate
CID 91704175
(2S)-2-(butoxycarbonylamino)-3-(3-methylphenyl)propanoic acid
CID 54537208
diundecyl 2-phenylbutanedioate
CID 101304510

Frequently Asked Questions

What is the IUPAC name of didecyl 2-[(3-methylphenyl)methyl]butanedioate?
The IUPAC name of didecyl 2-[(3-methylphenyl)methyl]butanedioate (CID 71443420) is didecyl 2-[(3-methylphenyl)methyl]butanedioate.
What is the SMILES notation for didecyl 2-[(3-methylphenyl)methyl]butanedioate?
The canonical SMILES for didecyl 2-[(3-methylphenyl)methyl]butanedioate is CCCCCCCCCCOC(=O)CC(Cc1cccc(C)c1)C(=O)OCCCCCCCCCC.
What is the InChIKey of didecyl 2-[(3-methylphenyl)methyl]butanedioate?
The InChIKey is YPGIGEBPEYLFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O4/c1-4-6-8-10-12-14-16-18-23-35-31(33)27-30(26-29-22-20-21-28(3)25-29)32(34)36-24-19-17-15-13-11-9-7-5-2/h20-22,25,30H,4-19,23-24,26-27H2,1-3H3.
What are the key properties of didecyl 2-[(3-methylphenyl)methyl]butanedioate?
didecyl 2-[(3-methylphenyl)methyl]butanedioate has a molecular weight of 502.78 g/mol, XLogP of 8.91, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl 2-[(3-methylphenyl)methyl]butanedioate is sourced from PubChem (CID 71443420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).