ethyl (4-pentylphenyl) carbonate

C14H20O3 — CID 118690159

IUPACethyl (4-pentylphenyl) carbonate
SMILESCCCCCc1ccc(OC(=O)OCC)cc1
InChIInChI=1S/C14H20O3/c1-3-5-6-7-12-8-10-13(11-9-12)17-14(15)16-4-2/h8-11H,3-7H2,1-2H3
InChIKeyUGQSCLRLXXRRAE-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.95
Rot. Bonds6

About ethyl (4-pentylphenyl) carbonate

ethyl (4-pentylphenyl) carbonate (PubChem CID 118690159) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl (4-pentylphenyl) carbonate.

Molecular Properties

Compound Nameethyl (4-pentylphenyl) carbonate
PubChem CID118690159
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl (4-pentylphenyl) carbonate
SMILESCCCCCc1ccc(OC(=O)OCC)cc1
InChIInChI=1S/C14H20O3/c1-3-5-6-7-12-8-10-13(11-9-12)17-14(15)16-4-2/h8-11H,3-7H2,1-2H3
InChIKeyUGQSCLRLXXRRAE-UHFFFAOYSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.95
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

butyl (4-decylphenyl) carbonate
CID 118690266
(4-decylphenyl) heptyl carbonate
CID 118690290
bis[4-(4-dodecylphenyl)phenyl] carbonate
CID 141076515
(4-decylphenyl) methyl carbonate
CID 118690238
methyl (4-octylphenyl) carbonate
CID 118690298
ethyl [4-(2-hydroxyethyl)phenyl] carbonate
CID 121224839
(4-pentylphenyl) 5-phenylpentyl carbonate
CID 118690324
(4-fluorophenyl) (4-hexylphenyl) carbonate
CID 70425086
(4-butylphenyl) 4-phenylbutyl carbonate
CID 118690278
(4-nonylphenyl) 4-octoxycarbonyloxybenzoate
CID 14298165
(4-decylphenyl) acetate
CID 57064765
(4-hexadecylphenyl) dodecanoate
CID 70230954

Frequently Asked Questions

What is the IUPAC name of ethyl (4-pentylphenyl) carbonate?
The IUPAC name of ethyl (4-pentylphenyl) carbonate (CID 118690159) is ethyl (4-pentylphenyl) carbonate.
What is the SMILES notation for ethyl (4-pentylphenyl) carbonate?
The canonical SMILES for ethyl (4-pentylphenyl) carbonate is CCCCCc1ccc(OC(=O)OCC)cc1.
What is the InChIKey of ethyl (4-pentylphenyl) carbonate?
The InChIKey is UGQSCLRLXXRRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-5-6-7-12-8-10-13(11-9-12)17-14(15)16-4-2/h8-11H,3-7H2,1-2H3.
What are the key properties of ethyl (4-pentylphenyl) carbonate?
ethyl (4-pentylphenyl) carbonate has a molecular weight of 236.31 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4-pentylphenyl) carbonate is sourced from PubChem (CID 118690159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).