ethyl heptadecyl carbonate

C20H40O3 — CID 6421524

IUPACethyl heptadecyl carbonate
SMILESCCCCCCCCCCCCCCCCCOC(=O)OCC
InChIInChI=1S/C20H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20(21)22-4-2/h3-19H2,1-2H3
InChIKeyDFJXHBRXPXRDDB-UHFFFAOYSA-N
MW328.54 g/mol
LogP7.03
Rot. Bonds17

About ethyl heptadecyl carbonate

ethyl heptadecyl carbonate (PubChem CID 6421524) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is ethyl heptadecyl carbonate.

Molecular Properties

Compound Nameethyl heptadecyl carbonate
PubChem CID6421524
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Nameethyl heptadecyl carbonate
SMILESCCCCCCCCCCCCCCCCCOC(=O)OCC
InChIInChI=1S/C20H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20(21)22-4-2/h3-19H2,1-2H3
InChIKeyDFJXHBRXPXRDDB-UHFFFAOYSA-N
XLogP7.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl tetradecyl carbonate
CID 6421505
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
azane;dioctyl carbonate
CID 174626203
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
butyl pentyl carbonate
CID 545576
2-hydroxyethyl nonyl carbonate
CID 87512716
hexyl 2-hydroxyethyl carbonate
CID 57493507
hexoxycarbonyl hexyl carbonate
CID 18974231
8-chlorooctyl ethyl carbonate
CID 91699397

Frequently Asked Questions

What is the IUPAC name of ethyl heptadecyl carbonate?
The IUPAC name of ethyl heptadecyl carbonate (CID 6421524) is ethyl heptadecyl carbonate.
What is the SMILES notation for ethyl heptadecyl carbonate?
The canonical SMILES for ethyl heptadecyl carbonate is CCCCCCCCCCCCCCCCCOC(=O)OCC.
What is the InChIKey of ethyl heptadecyl carbonate?
The InChIKey is DFJXHBRXPXRDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20(21)22-4-2/h3-19H2,1-2H3.
What are the key properties of ethyl heptadecyl carbonate?
ethyl heptadecyl carbonate has a molecular weight of 328.54 g/mol, XLogP of 7.03, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl heptadecyl carbonate is sourced from PubChem (CID 6421524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).