4-phenylbutyl (2-propylphenyl) carbonate

C20H24O3 — CID 67258124

IUPAC4-phenylbutyl (2-propylphenyl) carbonate
SMILESCCCc1ccccc1OC(=O)OCCCCc1ccccc1
InChIInChI=1S/C20H24O3/c1-2-10-18-14-6-7-15-19(18)23-20(21)22-16-9-8-13-17-11-4-3-5-12-17/h3-7,11-12,14-15H,2,8-10,13,16H2,1H3
InChIKeyVFJMLIWEGCLMKT-UHFFFAOYSA-N
MW312.41 g/mol
LogP5.18
Rot. Bonds8

About 4-phenylbutyl (2-propylphenyl) carbonate

4-phenylbutyl (2-propylphenyl) carbonate (PubChem CID 67258124) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-phenylbutyl (2-propylphenyl) carbonate.

Molecular Properties

Compound Name4-phenylbutyl (2-propylphenyl) carbonate
PubChem CID67258124
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name4-phenylbutyl (2-propylphenyl) carbonate
SMILESCCCc1ccccc1OC(=O)OCCCCc1ccccc1
InChIInChI=1S/C20H24O3/c1-2-10-18-14-6-7-15-19(18)23-20(21)22-16-9-8-13-17-11-4-3-5-12-17/h3-7,11-12,14-15H,2,8-10,13,16H2,1H3
InChIKeyVFJMLIWEGCLMKT-UHFFFAOYSA-N
XLogP5.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.41
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

7-phenylheptyl (2-propylphenyl) carbonate
CID 67251381
hexyl (2-propylphenyl) carbonate
CID 67179757
(2-butylphenyl) 2-phenylethyl carbonate
CID 118690309
octyl (2-pentylphenyl) carbonate
CID 67181173
(2,3-dipentylphenyl) 4-phenylbutyl carbonate
CID 67260533
(2-butylphenyl) hexyl carbonate
CID 67178148
butyl (2-decylphenyl) carbonate
CID 67182932
bis(2-propylphenyl) carbonate
CID 66781525
heptyl 7-phenylheptyl carbonate
CID 67251382
(4-butylphenyl) 4-phenylbutyl carbonate
CID 118690278
(2,3-dimethylphenyl) 7-phenylheptyl carbonate
CID 67251149
[2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate
CID 150788215

Frequently Asked Questions

What is the IUPAC name of 4-phenylbutyl (2-propylphenyl) carbonate?
The IUPAC name of 4-phenylbutyl (2-propylphenyl) carbonate (CID 67258124) is 4-phenylbutyl (2-propylphenyl) carbonate.
What is the SMILES notation for 4-phenylbutyl (2-propylphenyl) carbonate?
The canonical SMILES for 4-phenylbutyl (2-propylphenyl) carbonate is CCCc1ccccc1OC(=O)OCCCCc1ccccc1.
What is the InChIKey of 4-phenylbutyl (2-propylphenyl) carbonate?
The InChIKey is VFJMLIWEGCLMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-2-10-18-14-6-7-15-19(18)23-20(21)22-16-9-8-13-17-11-4-3-5-12-17/h3-7,11-12,14-15H,2,8-10,13,16H2,1H3.
What are the key properties of 4-phenylbutyl (2-propylphenyl) carbonate?
4-phenylbutyl (2-propylphenyl) carbonate has a molecular weight of 312.41 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutyl (2-propylphenyl) carbonate is sourced from PubChem (CID 67258124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).