(2,3-dioctadecylphenyl) formate

C43H78O2 — CID 141322488

IUPAC(2,3-dioctadecylphenyl) formate
SMILESCCCCCCCCCCCCCCCCCCc1cccc(OC=O)c1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H78O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-41-37-35-39-43(45-40-44)42(41)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,37,39-40H,3-34,36,38H2,1-2H3
InChIKeyKGFPXOQLDAZERD-UHFFFAOYSA-N
MW627.10 g/mol
LogP14.83
Rot. Bonds36

About (2,3-dioctadecylphenyl) formate

(2,3-dioctadecylphenyl) formate (PubChem CID 141322488) has the molecular formula C43H78O2 and a molecular weight of 627.10 g/mol. Its IUPAC name is (2,3-dioctadecylphenyl) formate.

Molecular Properties

Compound Name(2,3-dioctadecylphenyl) formate
PubChem CID141322488
Molecular FormulaC43H78O2
Molecular Weight627.10 g/mol
Exact Mass626.60
IUPAC Name(2,3-dioctadecylphenyl) formate
SMILESCCCCCCCCCCCCCCCCCCc1cccc(OC=O)c1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H78O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-41-37-35-39-43(45-40-44)42(41)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,37,39-40H,3-34,36,38H2,1-2H3
InChIKeyKGFPXOQLDAZERD-UHFFFAOYSA-N
XLogP14.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.10
LogP ≤ 514.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-heptylphenyl) formate
CID 141284661
1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene
CID 70140001
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
bis(2,3-dihexylphenyl) carbonate
CID 67179233
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2,3-tri(icosyl)benzene
CID 90987509
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
2-butyl-1-octyl-3-propylbenzene
CID 141216645
1,2-dihexyl-3-methylbenzene
CID 15920121

Frequently Asked Questions

What is the IUPAC name of (2,3-dioctadecylphenyl) formate?
The IUPAC name of (2,3-dioctadecylphenyl) formate (CID 141322488) is (2,3-dioctadecylphenyl) formate.
What is the SMILES notation for (2,3-dioctadecylphenyl) formate?
The canonical SMILES for (2,3-dioctadecylphenyl) formate is CCCCCCCCCCCCCCCCCCc1cccc(OC=O)c1CCCCCCCCCCCCCCCCCC.
What is the InChIKey of (2,3-dioctadecylphenyl) formate?
The InChIKey is KGFPXOQLDAZERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H78O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-41-37-35-39-43(45-40-44)42(41)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,37,39-40H,3-34,36,38H2,1-2H3.
What are the key properties of (2,3-dioctadecylphenyl) formate?
(2,3-dioctadecylphenyl) formate has a molecular weight of 627.10 g/mol, XLogP of 14.83, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dioctadecylphenyl) formate is sourced from PubChem (CID 141322488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).