dodecan-4-yl 2-[4-(1-icosoxyethyl)phenyl]benzoate

C47H78O3 — CID 70395967

IUPACdodecan-4-yl 2-[4-(1-icosoxyethyl)phenyl]benzoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(C)c1ccc(-c2ccccc2C(=O)OC(CCC)CCCCCCCC)cc1
InChIInChI=1S/C47H78O3/c1-5-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-31-40-49-41(4)42-36-38-43(39-37-42)45-34-29-30-35-46(45)47(48)50-44(32-7-3)33-28-26-13-11-9-6-2/h29-30,34-39,41,44H,5-28,31-33,40H2,1-4H3
InChIKeyNIAYWZSKFNXSAA-UHFFFAOYSA-N
MW691.14 g/mol
LogP15.55
Rot. Bonds33

About dodecan-4-yl 2-[4-(1-icosoxyethyl)phenyl]benzoate

dodecan-4-yl 2-[4-(1-icosoxyethyl)phenyl]benzoate (PubChem CID 70395967) has the molecular formula C47H78O3 and a molecular weight of 691.14 g/mol. Its IUPAC name is dodecan-4-yl 2-[4-(1-icosoxyethyl)phenyl]benzoate.

Molecular Properties

Compound Namedodecan-4-yl 2-[4-(1-icosoxyethyl)phenyl]benzoate
PubChem CID70395967
Molecular FormulaC47H78O3
Molecular Weight691.14 g/mol
Exact Mass690.60
IUPAC Namedodecan-4-yl 2-[4-(1-icosoxyethyl)phenyl]benzoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(C)c1ccc(-c2ccccc2C(=O)OC(CCC)CCCCCCCC)cc1
InChIInChI=1S/C47H78O3/c1-5-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-31-40-49-41(4)42-36-38-43(39-37-42)45-34-29-30-35-46(45)47(48)50-44(32-7-3)33-28-26-13-11-9-6-2/h29-30,34-39,41,44H,5-28,31-33,40H2,1-4H3
InChIKeyNIAYWZSKFNXSAA-UHFFFAOYSA-N
XLogP15.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.14
LogP ≤ 515.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentadecan-4-yl 2-[4-[4-(1-decoxyethyl)phenyl]phenyl]benzoate
CID 70395789
dodecan-4-yl 2-[4-[4-(1-methoxyethyl)phenyl]phenyl]benzoate
CID 70395586
1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene
CID 139693626
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
tetradecan-4-yl 2-methoxybenzoate
CID 531550
[4-(1-octadecoxyethyl)phenyl] 4-(2-dodecan-4-ylphenyl)benzoate
CID 54429782
tetradecan-4-yl 2-chlorobenzoate
CID 531605
2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 142660148
1-ethoxy-4-[2-[4-(1-pentadecoxyethyl)phenyl]phenyl]benzene
CID 139693962
(2-dodecan-4-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate
CID 54548892

Frequently Asked Questions

What is the IUPAC name of dodecan-4-yl 2-[4-(1-icosoxyethyl)phenyl]benzoate?
The IUPAC name of dodecan-4-yl 2-[4-(1-icosoxyethyl)phenyl]benzoate (CID 70395967) is dodecan-4-yl 2-[4-(1-icosoxyethyl)phenyl]benzoate.
What is the SMILES notation for dodecan-4-yl 2-[4-(1-icosoxyethyl)phenyl]benzoate?
The canonical SMILES for dodecan-4-yl 2-[4-(1-icosoxyethyl)phenyl]benzoate is CCCCCCCCCCCCCCCCCCCCOC(C)c1ccc(-c2ccccc2C(=O)OC(CCC)CCCCCCCC)cc1.
What is the InChIKey of dodecan-4-yl 2-[4-(1-icosoxyethyl)phenyl]benzoate?
The InChIKey is NIAYWZSKFNXSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H78O3/c1-5-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-31-40-49-41(4)42-36-38-43(39-37-42)45-34-29-30-35-46(45)47(48)50-44(32-7-3)33-28-26-13-11-9-6-2/h29-30,34-39,41,44H,5-28,31-33,40H2,1-4H3.
What are the key properties of dodecan-4-yl 2-[4-(1-icosoxyethyl)phenyl]benzoate?
dodecan-4-yl 2-[4-(1-icosoxyethyl)phenyl]benzoate has a molecular weight of 691.14 g/mol, XLogP of 15.55, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-4-yl 2-[4-(1-icosoxyethyl)phenyl]benzoate is sourced from PubChem (CID 70395967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).