bis[2-(3-butoxypropyl)phenyl] carbonate

C27H38O5 — CID 141468319

IUPACbis[2-(3-butoxypropyl)phenyl] carbonate
SMILESCCCCOCCCc1ccccc1OC(=O)Oc1ccccc1CCCOCCCC
InChIInChI=1S/C27H38O5/c1-3-5-19-29-21-11-15-23-13-7-9-17-25(23)31-27(28)32-26-18-10-8-14-24(26)16-12-22-30-20-6-4-2/h7-10,13-14,17-18H,3-6,11-12,15-16,19-22H2,1-2H3
InChIKeyXSBTUTJVRBZRHK-UHFFFAOYSA-N
MW442.60 g/mol
LogP6.76
Rot. Bonds16

About bis[2-(3-butoxypropyl)phenyl] carbonate

bis[2-(3-butoxypropyl)phenyl] carbonate (PubChem CID 141468319) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is bis[2-(3-butoxypropyl)phenyl] carbonate.

Molecular Properties

Compound Namebis[2-(3-butoxypropyl)phenyl] carbonate
PubChem CID141468319
Molecular FormulaC27H38O5
Molecular Weight442.60 g/mol
Exact Mass442.27
IUPAC Namebis[2-(3-butoxypropyl)phenyl] carbonate
SMILESCCCCOCCCc1ccccc1OC(=O)Oc1ccccc1CCCOCCCC
InChIInChI=1S/C27H38O5/c1-3-5-19-29-21-11-15-23-13-7-9-17-25(23)31-27(28)32-26-18-10-8-14-24(26)16-12-22-30-20-6-4-2/h7-10,13-14,17-18H,3-6,11-12,15-16,19-22H2,1-2H3
InChIKeyXSBTUTJVRBZRHK-UHFFFAOYSA-N
XLogP6.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-butylphenyl) (2-ethylphenyl) carbonate
CID 19107219
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
(2-butylphenyl) (2-methylphenyl) carbonate
CID 19107215
butyl (2-decylphenyl) carbonate
CID 67182932
bis(2-propylphenyl) carbonate
CID 66781525
octyl (2-pentylphenyl) carbonate
CID 67181173
(2-butylphenyl) hexyl carbonate
CID 67178148
(2-methylphenyl) (2-octylphenyl) carbonate
CID 67181635
ethyl (2-heptylphenyl) carbonate
CID 67181360
methyl 2-(2-butylphenoxy)carbonyloxybenzoate
CID 22994750
(2-butylphenyl) 2-phenylethyl carbonate
CID 118690309
hexyl (2-propylphenyl) carbonate
CID 67179757

Frequently Asked Questions

What is the IUPAC name of bis[2-(3-butoxypropyl)phenyl] carbonate?
The IUPAC name of bis[2-(3-butoxypropyl)phenyl] carbonate (CID 141468319) is bis[2-(3-butoxypropyl)phenyl] carbonate.
What is the SMILES notation for bis[2-(3-butoxypropyl)phenyl] carbonate?
The canonical SMILES for bis[2-(3-butoxypropyl)phenyl] carbonate is CCCCOCCCc1ccccc1OC(=O)Oc1ccccc1CCCOCCCC.
What is the InChIKey of bis[2-(3-butoxypropyl)phenyl] carbonate?
The InChIKey is XSBTUTJVRBZRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O5/c1-3-5-19-29-21-11-15-23-13-7-9-17-25(23)31-27(28)32-26-18-10-8-14-24(26)16-12-22-30-20-6-4-2/h7-10,13-14,17-18H,3-6,11-12,15-16,19-22H2,1-2H3.
What are the key properties of bis[2-(3-butoxypropyl)phenyl] carbonate?
bis[2-(3-butoxypropyl)phenyl] carbonate has a molecular weight of 442.60 g/mol, XLogP of 6.76, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(3-butoxypropyl)phenyl] carbonate is sourced from PubChem (CID 141468319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).