[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate

C43H60O6 — CID 155057140

IUPAC[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCC)cc3)c(C)c2)cc1
InChIInChI=1S/C43H60O6/c1-4-6-8-10-12-14-16-18-20-32-46-38-26-22-36(23-27-38)42(44)48-40-30-31-41(35(3)34-40)49-43(45)37-24-28-39(29-25-37)47-33-21-19-17-15-13-11-9-7-5-2/h22-31,34H,4-21,32-33H2,1-3H3
InChIKeyROCZDHQQEODJFD-UHFFFAOYSA-N
MW672.95 g/mol
LogP12.25
Rot. Bonds26

About [3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate

[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate (PubChem CID 155057140) has the molecular formula C43H60O6 and a molecular weight of 672.95 g/mol. Its IUPAC name is [3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate.

Molecular Properties

Compound Name[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
PubChem CID155057140
Molecular FormulaC43H60O6
Molecular Weight672.95 g/mol
Exact Mass672.44
IUPAC Name[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCC)cc3)c(C)c2)cc1
InChIInChI=1S/C43H60O6/c1-4-6-8-10-12-14-16-18-20-32-46-38-26-22-36(23-27-38)42(44)48-40-30-31-41(35(3)34-40)49-43(45)37-24-28-39(29-25-37)47-33-21-19-17-15-13-11-9-7-5-2/h22-31,34H,4-21,32-33H2,1-3H3
InChIKeyROCZDHQQEODJFD-UHFFFAOYSA-N
XLogP12.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.95
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate
CID 70506463
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-[7-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-8-methylnaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate
CID 101381977
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;pentyl formate
CID 143823283
[2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate
CID 102265288
[3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate
CID 14511967

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate?
The IUPAC name of [3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate (CID 155057140) is [3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate.
What is the SMILES notation for [3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate?
The canonical SMILES for [3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate is CCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCC)cc3)c(C)c2)cc1.
What is the InChIKey of [3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate?
The InChIKey is ROCZDHQQEODJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60O6/c1-4-6-8-10-12-14-16-18-20-32-46-38-26-22-36(23-27-38)42(44)48-40-30-31-41(35(3)34-40)49-43(45)37-24-28-39(29-25-37)47-33-21-19-17-15-13-11-9-7-5-2/h22-31,34H,4-21,32-33H2,1-3H3.
What are the key properties of [3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate?
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate has a molecular weight of 672.95 g/mol, XLogP of 12.25, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate is sourced from PubChem (CID 155057140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).