ethane;5-ethyloxan-2-one;4-methyloxolan-2-one;5-methyloxolan-2-one;oxan-2-one

C24H42O8 — CID 142211982

IUPACethane;5-ethyloxan-2-one;4-methyloxolan-2-one;5-methyloxolan-2-one;oxan-2-one
SMILESCC.CC1CCC(=O)O1.CC1COC(=O)C1.CCC1CCC(=O)OC1.O=C1CCCCO1
InChIInChI=1S/C7H12O2.3C5H8O2.C2H6/c1-2-6-3-4-7(8)9-5-6;1-4-2-5(6)7-3-4;1-4-2-3-5(6)7-4;6-5-3-1-2-4-7-5;1-2/h6H,2-5H2,1H3;2*4H,2-3H2,1H3;1-4H2;1-2H3
InChIKeyYMQXWZORECHDDF-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.37
Rot. Bonds1

About ethane;5-ethyloxan-2-one;4-methyloxolan-2-one;5-methyloxolan-2-one;oxan-2-one

ethane;5-ethyloxan-2-one;4-methyloxolan-2-one;5-methyloxolan-2-one;oxan-2-one (PubChem CID 142211982) has the molecular formula C24H42O8 and a molecular weight of 458.59 g/mol. Its IUPAC name is ethane;5-ethyloxan-2-one;4-methyloxolan-2-one;5-methyloxolan-2-one;oxan-2-one.

Molecular Properties

Compound Nameethane;5-ethyloxan-2-one;4-methyloxolan-2-one;5-methyloxolan-2-one;oxan-2-one
PubChem CID142211982
Molecular FormulaC24H42O8
Molecular Weight458.59 g/mol
Exact Mass458.29
IUPAC Nameethane;5-ethyloxan-2-one;4-methyloxolan-2-one;5-methyloxolan-2-one;oxan-2-one
SMILESCC.CC1CCC(=O)O1.CC1COC(=O)C1.CCC1CCC(=O)OC1.O=C1CCCCO1
InChIInChI=1S/C7H12O2.3C5H8O2.C2H6/c1-2-6-3-4-7(8)9-5-6;1-4-2-5(6)7-3-4;1-4-2-3-5(6)7-4;6-5-3-1-2-4-7-5;1-2/h6H,2-5H2,1H3;2*4H,2-3H2,1H3;1-4H2;1-2H3
InChIKeyYMQXWZORECHDDF-UHFFFAOYSA-N
XLogP4.37
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethane;5-ethyloxan-2-one;4-methyloxolan-2-one;5-methyloxolan-2-one;oxan-2-one with MolForge

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Launch Full Analysis

Related Compounds

6-methyloxan-2-one;oxepan-2-one
CID 167589650
9-methyl-1,8-dioxacyclohexadecane-2,7-dione
CID 67348621
2,5-diethyl-1,7-dioxacyclotridecane-8,13-dione
CID 154427465
methane;5-methyloxan-2-one;4-methyloxolan-2-one
CID 160997869
5-ethyloxepan-2-one
CID 11446392
2-methyl-1,4-dioxacyclooctadecane-5,18-dione
CID 18006200
(2R)-2-methyl-1,4-dioxacyclotetradecane-5,14-dione
CID 7075077
6-methyloxan-2-one;5-methyloxolan-2-one
CID 142135496
5-methyloxolan-2-one
CID 69397003
(4S)-4-methyloxolan-2-one
CID 11115993
(4R)-4-methyloxolan-2-one
CID 5325910
3-ethylcyclobutan-1-one;3-methylcyclobutan-1-one;3-methyloxolan-2-one;oxan-2-one;oxepan-2-one;oxolan-2-one
CID 159993425

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethyloxan-2-one;4-methyloxolan-2-one;5-methyloxolan-2-one;oxan-2-one?
The IUPAC name of ethane;5-ethyloxan-2-one;4-methyloxolan-2-one;5-methyloxolan-2-one;oxan-2-one (CID 142211982) is ethane;5-ethyloxan-2-one;4-methyloxolan-2-one;5-methyloxolan-2-one;oxan-2-one.
What is the SMILES notation for ethane;5-ethyloxan-2-one;4-methyloxolan-2-one;5-methyloxolan-2-one;oxan-2-one?
The canonical SMILES for ethane;5-ethyloxan-2-one;4-methyloxolan-2-one;5-methyloxolan-2-one;oxan-2-one is CC.CC1CCC(=O)O1.CC1COC(=O)C1.CCC1CCC(=O)OC1.O=C1CCCCO1.
What is the InChIKey of ethane;5-ethyloxan-2-one;4-methyloxolan-2-one;5-methyloxolan-2-one;oxan-2-one?
The InChIKey is YMQXWZORECHDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.3C5H8O2.C2H6/c1-2-6-3-4-7(8)9-5-6;1-4-2-5(6)7-3-4;1-4-2-3-5(6)7-4;6-5-3-1-2-4-7-5;1-2/h6H,2-5H2,1H3;2*4H,2-3H2,1H3;1-4H2;1-2H3.
What are the key properties of ethane;5-ethyloxan-2-one;4-methyloxolan-2-one;5-methyloxolan-2-one;oxan-2-one?
ethane;5-ethyloxan-2-one;4-methyloxolan-2-one;5-methyloxolan-2-one;oxan-2-one has a molecular weight of 458.59 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethyloxan-2-one;4-methyloxolan-2-one;5-methyloxolan-2-one;oxan-2-one is sourced from PubChem (CID 142211982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).