ethyl hexan-2-yl carbonate

C9H18O3 — CID 13297818

IUPACethyl hexan-2-yl carbonate
SMILESCCCCC(C)OC(=O)OCC
InChIInChI=1S/C9H18O3/c1-4-6-7-8(3)12-9(10)11-5-2/h8H,4-7H2,1-3H3
InChIKeyCVNLTCBLRAACET-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.74
Rot. Bonds5

About ethyl hexan-2-yl carbonate

ethyl hexan-2-yl carbonate (PubChem CID 13297818) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is ethyl hexan-2-yl carbonate.

Molecular Properties

Compound Nameethyl hexan-2-yl carbonate
PubChem CID13297818
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Nameethyl hexan-2-yl carbonate
SMILESCCCCC(C)OC(=O)OCC
InChIInChI=1S/C9H18O3/c1-4-6-7-8(3)12-9(10)11-5-2/h8H,4-7H2,1-3H3
InChIKeyCVNLTCBLRAACET-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of ethyl hexan-2-yl carbonate?
The IUPAC name of ethyl hexan-2-yl carbonate (CID 13297818) is ethyl hexan-2-yl carbonate.
What is the SMILES notation for ethyl hexan-2-yl carbonate?
The canonical SMILES for ethyl hexan-2-yl carbonate is CCCCC(C)OC(=O)OCC.
What is the InChIKey of ethyl hexan-2-yl carbonate?
The InChIKey is CVNLTCBLRAACET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-6-7-8(3)12-9(10)11-5-2/h8H,4-7H2,1-3H3.
What are the key properties of ethyl hexan-2-yl carbonate?
ethyl hexan-2-yl carbonate has a molecular weight of 174.24 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hexan-2-yl carbonate is sourced from PubChem (CID 13297818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).