ethyl hexan-3-yl carbonate

C9H18O3 — CID 23451726

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

About ethyl hexan-3-yl carbonate

ethyl hexan-3-yl carbonate (PubChem CID 23451726) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is ethyl hexan-3-yl carbonate.

Molecular Properties

Compound Nameethyl hexan-3-yl carbonate
PubChem CID23451726
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Nameethyl hexan-3-yl carbonate
SMILESCCCC(CC)OC(=O)OCC
InChIInChI=1S/C9H18O3/c1-4-7-8(5-2)12-9(10)11-6-3/h8H,4-7H2,1-3H3
InChIKeyJIVCBAWKVJOPHW-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

Analyze ethyl hexan-3-yl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dibutyl carbonate
CID 68333
Dipentyl carbonate
CID 222266
Dicarbonic acid, bis(1-methylpropyl) ester
CID 11183557
Cyclohexyl isopropyl carbonate
CID 22123692
Dihexyl carbonate
CID 522576
Carbonic acid, butyl propyl ester
CID 6420720
Carbonic acid, ethyl hexyl ester
CID 6421510
Ethyl octan-2-yl carbonate
CID 13296853
Ethyl pentan-2-yl carbonate
CID 13764644
Dibutan-2-yl carbonate
CID 545724
Carbonic acid, pentyl propyl ester
CID 6420385
Carbonic acid, hexyl methyl ester
CID 6421217

Frequently Asked Questions

What is the IUPAC name of ethyl hexan-3-yl carbonate?
The IUPAC name of ethyl hexan-3-yl carbonate (CID 23451726) is ethyl hexan-3-yl carbonate.
What is the SMILES notation for ethyl hexan-3-yl carbonate?
The canonical SMILES for ethyl hexan-3-yl carbonate is CCCC(CC)OC(=O)OCC.
What is the InChIKey of ethyl hexan-3-yl carbonate?
The InChIKey is JIVCBAWKVJOPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-7-8(5-2)12-9(10)11-6-3/h8H,4-7H2,1-3H3.
What are the key properties of ethyl hexan-3-yl carbonate?
ethyl hexan-3-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-3-yl carbonate is sourced from PubChem (CID 23451726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).