methane;propyl butanoate

C10H26O2 — CID 157187060

IUPACmethane;propyl butanoate
SMILESC.C.C.CCCOC(=O)CCC
InChIInChI=1S/C7H14O2.3CH4/c1-3-5-7(8)9-6-4-2;;;/h3-6H2,1-2H3;3*1H4
InChIKeyAPGALLRDNOGZKA-UHFFFAOYSA-N
MW178.32 g/mol
LogP3.65
Rot. Bonds4

About methane;propyl butanoate

methane;propyl butanoate (PubChem CID 157187060) has the molecular formula C10H26O2 and a molecular weight of 178.32 g/mol. Its IUPAC name is methane;propyl butanoate.

Molecular Properties

Compound Namemethane;propyl butanoate
PubChem CID157187060
Molecular FormulaC10H26O2
Molecular Weight178.32 g/mol
Exact Mass178.19
IUPAC Namemethane;propyl butanoate
SMILESC.C.C.CCCOC(=O)CCC
InChIInChI=1S/C7H14O2.3CH4/c1-3-5-7(8)9-6-4-2;;;/h3-6H2,1-2H3;3*1H4
InChIKeyAPGALLRDNOGZKA-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-butanoyloxyethyl butanoate;methane
CID 161018761
propyl butanoate;tridecane-1,13-diol
CID 175114899
propyl 3-hydroxypropanoate
CID 12778693
dipropyl 4,7-dioxodecanedioate
CID 174356334
pentyl butanoate
CID 10890
2-carboxyoxyethyl butanoate
CID 140975603
(3-ethoxy-3-oxopropyl) butanoate
CID 86150326
4-O-(2-hydroxyethyl) 1-O-propyl butanedioate
CID 87981334
bismuthane;propyl pentanoate
CID 174550006
propyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate
CID 87087500
pentadecyl butanoate
CID 560582
CID 161369205
CID 161369205

Frequently Asked Questions

What is the IUPAC name of methane;propyl butanoate?
The IUPAC name of methane;propyl butanoate (CID 157187060) is methane;propyl butanoate.
What is the SMILES notation for methane;propyl butanoate?
The canonical SMILES for methane;propyl butanoate is C.C.C.CCCOC(=O)CCC.
What is the InChIKey of methane;propyl butanoate?
The InChIKey is APGALLRDNOGZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.3CH4/c1-3-5-7(8)9-6-4-2;;;/h3-6H2,1-2H3;3*1H4.
What are the key properties of methane;propyl butanoate?
methane;propyl butanoate has a molecular weight of 178.32 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;propyl butanoate is sourced from PubChem (CID 157187060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).