1-O-benzyl 11-O-butyl 2-octylundecanedioate

C30H50O4 — CID 90379164

IUPAC1-O-benzyl 11-O-butyl 2-octylundecanedioate
SMILESCCCCCCCCC(CCCCCCCCC(=O)OCCCC)C(=O)OCc1ccccc1
InChIInChI=1S/C30H50O4/c1-3-5-7-8-11-17-22-28(30(32)34-26-27-20-15-14-16-21-27)23-18-12-9-10-13-19-24-29(31)33-25-6-4-2/h14-16,20-21,28H,3-13,17-19,22-26H2,1-2H3
InChIKeyVLRRCRPUUKMTDZ-UHFFFAOYSA-N
MW474.73 g/mol
LogP8.56
Rot. Bonds22

About 1-O-benzyl 11-O-butyl 2-octylundecanedioate

1-O-benzyl 11-O-butyl 2-octylundecanedioate (PubChem CID 90379164) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is 1-O-benzyl 11-O-butyl 2-octylundecanedioate.

Molecular Properties

Compound Name1-O-benzyl 11-O-butyl 2-octylundecanedioate
PubChem CID90379164
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name1-O-benzyl 11-O-butyl 2-octylundecanedioate
SMILESCCCCCCCCC(CCCCCCCCC(=O)OCCCC)C(=O)OCc1ccccc1
InChIInChI=1S/C30H50O4/c1-3-5-7-8-11-17-22-28(30(32)34-26-27-20-15-14-16-21-27)23-18-12-9-10-13-19-24-29(31)33-25-6-4-2/h14-16,20-21,28H,3-13,17-19,22-26H2,1-2H3
InChIKeyVLRRCRPUUKMTDZ-UHFFFAOYSA-N
XLogP8.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 58.56
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

benzyl 2-decyldodecanoate
CID 129279401
benzyl 2-propyldecanoate
CID 175305414
dibutyl 2-octyldecanedioate
CID 126512555
benzyl 2-butylhexanoate
CID 175287311
benzyl heptadecanoate
CID 522569
4-O-benzyl 1-O-octyl butanedioate
CID 528266
benzyl 12-methoxyoctadecanoate
CID 174381311
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
4-phenylmethoxycarbonyloctanoic acid
CID 68803226
3-phenylpropyl 2-heptylundecanoate
CID 129279131
1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate
CID 91732980

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 11-O-butyl 2-octylundecanedioate?
The IUPAC name of 1-O-benzyl 11-O-butyl 2-octylundecanedioate (CID 90379164) is 1-O-benzyl 11-O-butyl 2-octylundecanedioate.
What is the SMILES notation for 1-O-benzyl 11-O-butyl 2-octylundecanedioate?
The canonical SMILES for 1-O-benzyl 11-O-butyl 2-octylundecanedioate is CCCCCCCCC(CCCCCCCCC(=O)OCCCC)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 11-O-butyl 2-octylundecanedioate?
The InChIKey is VLRRCRPUUKMTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O4/c1-3-5-7-8-11-17-22-28(30(32)34-26-27-20-15-14-16-21-27)23-18-12-9-10-13-19-24-29(31)33-25-6-4-2/h14-16,20-21,28H,3-13,17-19,22-26H2,1-2H3.
What are the key properties of 1-O-benzyl 11-O-butyl 2-octylundecanedioate?
1-O-benzyl 11-O-butyl 2-octylundecanedioate has a molecular weight of 474.73 g/mol, XLogP of 8.56, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 11-O-butyl 2-octylundecanedioate is sourced from PubChem (CID 90379164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).