ethyl (2-heptylphenyl) carbonate

C16H24O3 — CID 67181360

IUPACethyl (2-heptylphenyl) carbonate
SMILESCCCCCCCc1ccccc1OC(=O)OCC
InChIInChI=1S/C16H24O3/c1-3-5-6-7-8-11-14-12-9-10-13-15(14)19-16(17)18-4-2/h9-10,12-13H,3-8,11H2,1-2H3
InChIKeyHRUOTWRNWZKQHI-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.73
Rot. Bonds8

About ethyl (2-heptylphenyl) carbonate

ethyl (2-heptylphenyl) carbonate (PubChem CID 67181360) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is ethyl (2-heptylphenyl) carbonate.

Molecular Properties

Compound Nameethyl (2-heptylphenyl) carbonate
PubChem CID67181360
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Nameethyl (2-heptylphenyl) carbonate
SMILESCCCCCCCc1ccccc1OC(=O)OCC
InChIInChI=1S/C16H24O3/c1-3-5-6-7-8-11-14-12-9-10-13-15(14)19-16(17)18-4-2/h9-10,12-13H,3-8,11H2,1-2H3
InChIKeyHRUOTWRNWZKQHI-UHFFFAOYSA-N
XLogP4.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.73
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

octyl (2-pentylphenyl) carbonate
CID 67181173
butyl (2-decylphenyl) carbonate
CID 67182932
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
(2-butylphenyl) hexyl carbonate
CID 67178148
(2-methylphenyl) (2-octylphenyl) carbonate
CID 67181635
hexyl (2-propylphenyl) carbonate
CID 67179757
(2-butylphenyl) (2-methylphenyl) carbonate
CID 19107215
(2-hexylphenyl) propanoate
CID 173224312
(2-butylphenyl) (2-ethylphenyl) carbonate
CID 19107219
(2-pentylphenyl) hydrogen carbonate
CID 66866102
butyl (2,3-diheptylphenyl) carbonate
CID 67178660
(2,3-diheptylphenyl) octyl carbonate
CID 67182532

Frequently Asked Questions

What is the IUPAC name of ethyl (2-heptylphenyl) carbonate?
The IUPAC name of ethyl (2-heptylphenyl) carbonate (CID 67181360) is ethyl (2-heptylphenyl) carbonate.
What is the SMILES notation for ethyl (2-heptylphenyl) carbonate?
The canonical SMILES for ethyl (2-heptylphenyl) carbonate is CCCCCCCc1ccccc1OC(=O)OCC.
What is the InChIKey of ethyl (2-heptylphenyl) carbonate?
The InChIKey is HRUOTWRNWZKQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-3-5-6-7-8-11-14-12-9-10-13-15(14)19-16(17)18-4-2/h9-10,12-13H,3-8,11H2,1-2H3.
What are the key properties of ethyl (2-heptylphenyl) carbonate?
ethyl (2-heptylphenyl) carbonate has a molecular weight of 264.37 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2-heptylphenyl) carbonate is sourced from PubChem (CID 67181360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).