ethyl hexyl carbonate

C9H18O3 — CID 6421510

IUPACethyl hexyl carbonate
SMILESCCCCCCOC(=O)OCC
InChIInChI=1S/C9H18O3/c1-3-5-6-7-8-12-9(10)11-4-2/h3-8H2,1-2H3
InChIKeyCJKUBFJTBHACJH-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.74
Rot. Bonds6

About ethyl hexyl carbonate

ethyl hexyl carbonate (PubChem CID 6421510) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is ethyl hexyl carbonate.

Molecular Properties

Compound Nameethyl hexyl carbonate
PubChem CID6421510
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Nameethyl hexyl carbonate
SMILESCCCCCCOC(=O)OCC
InChIInChI=1S/C9H18O3/c1-3-5-6-7-8-12-9(10)11-4-2/h3-8H2,1-2H3
InChIKeyCJKUBFJTBHACJH-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.74
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

Dicaprylyl Carbonate
CID 9904000
Dibutyl carbonate
CID 68333
Didodecyl carbonate
CID 246981
Dipentyl carbonate
CID 222266
1-[(Hexyloxy)methoxy]hexane
CID 521541
Cyclohexyl isopropyl carbonate
CID 22123692
1,3-Dioxacyclotridecan-2-one
CID 106297
Didecyl carbonate
CID 221759
Dihexyl carbonate
CID 522576
Carbonic acid, heptyl methyl ester
CID 526768
Carbonic acid, butyl propyl ester
CID 6420720
Methyl octyl carbonate
CID 6421218

Frequently Asked Questions

What is the IUPAC name of ethyl hexyl carbonate?
The IUPAC name of ethyl hexyl carbonate (CID 6421510) is ethyl hexyl carbonate.
What is the SMILES notation for ethyl hexyl carbonate?
The canonical SMILES for ethyl hexyl carbonate is CCCCCCOC(=O)OCC.
What is the InChIKey of ethyl hexyl carbonate?
The InChIKey is CJKUBFJTBHACJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-3-5-6-7-8-12-9(10)11-4-2/h3-8H2,1-2H3.
What are the key properties of ethyl hexyl carbonate?
ethyl hexyl carbonate has a molecular weight of 174.24 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hexyl carbonate is sourced from PubChem (CID 6421510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).