bis[(4-butoxyphenyl)methyl] carbonate

C23H30O5 — CID 54373584

IUPACbis[(4-butoxyphenyl)methyl] carbonate
SMILESCCCCOc1ccc(COC(=O)OCc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C23H30O5/c1-3-5-15-25-21-11-7-19(8-12-21)17-27-23(24)28-18-20-9-13-22(14-10-20)26-16-6-4-2/h7-14H,3-6,15-18H2,1-2H3
InChIKeyUUXSIEMYPVKORD-UHFFFAOYSA-N
MW386.49 g/mol
LogP5.90
Rot. Bonds12

About bis[(4-butoxyphenyl)methyl] carbonate

bis[(4-butoxyphenyl)methyl] carbonate (PubChem CID 54373584) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is bis[(4-butoxyphenyl)methyl] carbonate.

Molecular Properties

Compound Namebis[(4-butoxyphenyl)methyl] carbonate
PubChem CID54373584
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Namebis[(4-butoxyphenyl)methyl] carbonate
SMILESCCCCOc1ccc(COC(=O)OCc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C23H30O5/c1-3-5-15-25-21-11-7-19(8-12-21)17-27-23(24)28-18-20-9-13-22(14-10-20)26-16-6-4-2/h7-14H,3-6,15-18H2,1-2H3
InChIKeyUUXSIEMYPVKORD-UHFFFAOYSA-N
XLogP5.90
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.90
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

bis[(4-butoxyphenyl)methyl] oxalate
CID 23367588
(4-nonoxyphenyl)methyl carbamate
CID 154021041
(4-propoxyphenyl)methyl acetate
CID 150263336
1-[4-[(4-butoxyphenoxy)methyl]phenyl]ethanone
CID 2216486
[4-(2-butoxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 70189318
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
2-(4-butoxyphenoxy)acetamide
CID 22974475
bis[[4-(4-decoxybenzoyl)oxyphenyl]methyl] propanedioate
CID 43836098
1-(4-butoxyphenyl)-3-hydroxypropan-2-one
CID 58028393
2-(4-pentoxyphenyl)acetate
CID 7009494
butyl 2-[4-(hydroxymethyl)phenoxy]acetate
CID 54941444
4-[(4-propoxyphenoxy)methyl]benzamide
CID 24605968

Frequently Asked Questions

What is the IUPAC name of bis[(4-butoxyphenyl)methyl] carbonate?
The IUPAC name of bis[(4-butoxyphenyl)methyl] carbonate (CID 54373584) is bis[(4-butoxyphenyl)methyl] carbonate.
What is the SMILES notation for bis[(4-butoxyphenyl)methyl] carbonate?
The canonical SMILES for bis[(4-butoxyphenyl)methyl] carbonate is CCCCOc1ccc(COC(=O)OCc2ccc(OCCCC)cc2)cc1.
What is the InChIKey of bis[(4-butoxyphenyl)methyl] carbonate?
The InChIKey is UUXSIEMYPVKORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O5/c1-3-5-15-25-21-11-7-19(8-12-21)17-27-23(24)28-18-20-9-13-22(14-10-20)26-16-6-4-2/h7-14H,3-6,15-18H2,1-2H3.
What are the key properties of bis[(4-butoxyphenyl)methyl] carbonate?
bis[(4-butoxyphenyl)methyl] carbonate has a molecular weight of 386.49 g/mol, XLogP of 5.90, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-butoxyphenyl)methyl] carbonate is sourced from PubChem (CID 54373584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).