2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethyl icosanoate

C39H70O5 — CID 134219078

IUPAC2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCCOCCC(C)(C)OCCC(C)(C)OCc1ccccc1
InChIInChI=1S/C39H70O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-37(40)42-34-33-41-31-29-38(2,3)43-32-30-39(4,5)44-35-36-26-23-22-24-27-36/h22-24,26-27H,6-21,25,28-35H2,1-5H3
InChIKeyBKNLSNZRDYDKRR-UHFFFAOYSA-N
MW618.98 g/mol
LogP11.16
Rot. Bonds31

About 2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethyl icosanoate

2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethyl icosanoate (PubChem CID 134219078) has the molecular formula C39H70O5 and a molecular weight of 618.98 g/mol. Its IUPAC name is 2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethyl icosanoate.

Molecular Properties

Compound Name2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethyl icosanoate
PubChem CID134219078
Molecular FormulaC39H70O5
Molecular Weight618.98 g/mol
Exact Mass618.52
IUPAC Name2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCCOCCC(C)(C)OCCC(C)(C)OCc1ccccc1
InChIInChI=1S/C39H70O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-37(40)42-34-33-41-31-29-38(2,3)43-32-30-39(4,5)44-35-36-26-23-22-24-27-36/h22-24,26-27H,6-21,25,28-35H2,1-5H3
InChIKeyBKNLSNZRDYDKRR-UHFFFAOYSA-N
XLogP11.16
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.98
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-O-[2-methyl-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxybutan-2-yl] 1-O-(3-pentyldecyl) nonanedioate
CID 177206459
[3-[4-[3-[2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethoxy]-3-oxopropyl]triazol-1-yl]-2-tetradecanoyloxypropyl] tetradecanoate
CID 134219020
benzyl heptadecanoate
CID 522569
2-(2-phenoxyethoxy)ethyl octadecanoate
CID 18459535
6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate
CID 158933563
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
nonanoic acid;3-phenylmethoxypropyl octanoate
CID 168884740
2-(2-heptadecanoyloxyethoxy)ethyl heptadecanoate
CID 102240292
2-[2-[2-(2-pentadecanoyloxyethoxy)ethoxy]ethoxy]ethyl pentadecanoate
CID 54361642
2-(2-dotriacontanoyloxyethoxy)ethyl dotriacontanoate
CID 102240305

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethyl icosanoate?
The IUPAC name of 2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethyl icosanoate (CID 134219078) is 2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethyl icosanoate.
What is the SMILES notation for 2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethyl icosanoate?
The canonical SMILES for 2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethyl icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OCCOCCC(C)(C)OCCC(C)(C)OCc1ccccc1.
What is the InChIKey of 2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethyl icosanoate?
The InChIKey is BKNLSNZRDYDKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-37(40)42-34-33-41-31-29-38(2,3)43-32-30-39(4,5)44-35-36-26-23-22-24-27-36/h22-24,26-27H,6-21,25,28-35H2,1-5H3.
What are the key properties of 2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethyl icosanoate?
2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethyl icosanoate has a molecular weight of 618.98 g/mol, XLogP of 11.16, 31 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethyl icosanoate is sourced from PubChem (CID 134219078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).