ethyl 4-methylpentan-2-yl carbonate

C9H18O3 — CID 91692268

IUPACethyl 4-methylpentan-2-yl carbonate
SMILESCCOC(=O)OC(C)CC(C)C
InChIInChI=1S/C9H18O3/c1-5-11-9(10)12-8(4)6-7(2)3/h7-8H,5-6H2,1-4H3
InChIKeyCKVPXYFKQTVVGZ-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.59
Rot. Bonds4

About ethyl 4-methylpentan-2-yl carbonate

ethyl 4-methylpentan-2-yl carbonate (PubChem CID 91692268) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is ethyl 4-methylpentan-2-yl carbonate.

Molecular Properties

Compound Nameethyl 4-methylpentan-2-yl carbonate
PubChem CID91692268
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Nameethyl 4-methylpentan-2-yl carbonate
SMILESCCOC(=O)OC(C)CC(C)C
InChIInChI=1S/C9H18O3/c1-5-11-9(10)12-8(4)6-7(2)3/h7-8H,5-6H2,1-4H3
InChIKeyCKVPXYFKQTVVGZ-UHFFFAOYSA-N
XLogP2.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Diisopentyl carbonate
CID 74913
Ethyl pentan-2-yl carbonate
CID 13764644
3-Methylbutan-2-yl propyl carbonate
CID 59320477
Ethyl 2-ethylbutyl carbonate
CID 23449322
Ethyl 3-methylbutan-2-yl carbonate
CID 23451725
Ethyl isopentyl carbonate
CID 23451732
Isopentyl propyl carbonate
CID 54084909
Isobutyl pentan-2-yl carbonate
CID 58096608
2,4-Dimethylpentan-3-yl ethyl carbonate
CID 59320467
Pentan-2-yl propyl carbonate
CID 87764048
Carbonic acid, butyl 2-pentyl ester
CID 91692984
Ethyl 2-methylhexan-2-yl carbonate
CID 58109063

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylpentan-2-yl carbonate?
The IUPAC name of ethyl 4-methylpentan-2-yl carbonate (CID 91692268) is ethyl 4-methylpentan-2-yl carbonate.
What is the SMILES notation for ethyl 4-methylpentan-2-yl carbonate?
The canonical SMILES for ethyl 4-methylpentan-2-yl carbonate is CCOC(=O)OC(C)CC(C)C.
What is the InChIKey of ethyl 4-methylpentan-2-yl carbonate?
The InChIKey is CKVPXYFKQTVVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-5-11-9(10)12-8(4)6-7(2)3/h7-8H,5-6H2,1-4H3.
What are the key properties of ethyl 4-methylpentan-2-yl carbonate?
ethyl 4-methylpentan-2-yl carbonate has a molecular weight of 174.24 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylpentan-2-yl carbonate is sourced from PubChem (CID 91692268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).