(2-pentylphenyl) 1-phenylpropyl carbonate

C21H26O3 — CID 67179258

IUPAC(2-pentylphenyl) 1-phenylpropyl carbonate
SMILESCCCCCc1ccccc1OC(=O)OC(CC)c1ccccc1
InChIInChI=1S/C21H26O3/c1-3-5-7-12-18-15-10-11-16-20(18)24-21(22)23-19(4-2)17-13-8-6-9-14-17/h6,8-11,13-16,19H,3-5,7,12H2,1-2H3
InChIKeyFWMRRDNKDPAFFZ-UHFFFAOYSA-N
MW326.44 g/mol
LogP6.09
Rot. Bonds8

About (2-pentylphenyl) 1-phenylpropyl carbonate

(2-pentylphenyl) 1-phenylpropyl carbonate (PubChem CID 67179258) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2-pentylphenyl) 1-phenylpropyl carbonate.

Molecular Properties

Compound Name(2-pentylphenyl) 1-phenylpropyl carbonate
PubChem CID67179258
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(2-pentylphenyl) 1-phenylpropyl carbonate
SMILESCCCCCc1ccccc1OC(=O)OC(CC)c1ccccc1
InChIInChI=1S/C21H26O3/c1-3-5-7-12-18-15-10-11-16-20(18)24-21(22)23-19(4-2)17-13-8-6-9-14-17/h6,8-11,13-16,19H,3-5,7,12H2,1-2H3
InChIKeyFWMRRDNKDPAFFZ-UHFFFAOYSA-N
XLogP6.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 56.09
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

(2-butylphenyl) 1-phenyloctyl carbonate
CID 67182433
(2,3-dipentylphenyl) 1-phenylnonyl carbonate
CID 67179108
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
(2-pentylphenyl) hydrogen carbonate
CID 66866102
(2,3-dibutylphenyl) 1-phenylpentyl carbonate
CID 67178620
ethyl (2-heptylphenyl) carbonate
CID 67181360
(2-hexylphenyl) propanoate
CID 173224312
(2-butylphenyl) (2-ethylphenyl) carbonate
CID 19107219
octyl (2-pentylphenyl) carbonate
CID 67181173
butyl (2-decylphenyl) carbonate
CID 67182932
(2-methylphenyl) (2-octylphenyl) carbonate
CID 67181635
heptyl 1-phenylpropyl carbonate
CID 67180028

Frequently Asked Questions

What is the IUPAC name of (2-pentylphenyl) 1-phenylpropyl carbonate?
The IUPAC name of (2-pentylphenyl) 1-phenylpropyl carbonate (CID 67179258) is (2-pentylphenyl) 1-phenylpropyl carbonate.
What is the SMILES notation for (2-pentylphenyl) 1-phenylpropyl carbonate?
The canonical SMILES for (2-pentylphenyl) 1-phenylpropyl carbonate is CCCCCc1ccccc1OC(=O)OC(CC)c1ccccc1.
What is the InChIKey of (2-pentylphenyl) 1-phenylpropyl carbonate?
The InChIKey is FWMRRDNKDPAFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-3-5-7-12-18-15-10-11-16-20(18)24-21(22)23-19(4-2)17-13-8-6-9-14-17/h6,8-11,13-16,19H,3-5,7,12H2,1-2H3.
What are the key properties of (2-pentylphenyl) 1-phenylpropyl carbonate?
(2-pentylphenyl) 1-phenylpropyl carbonate has a molecular weight of 326.44 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pentylphenyl) 1-phenylpropyl carbonate is sourced from PubChem (CID 67179258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).