ethane;oxan-2-one;oxolan-2-one

C17H38O4 — CID 158025685

IUPACethane;oxan-2-one;oxolan-2-one
SMILESCC.CC.CC.CC.O=C1CCCCO1.O=C1CCCO1
InChIInChI=1S/C5H8O2.C4H6O2.4C2H6/c6-5-3-1-2-4-7-5;5-4-2-1-3-6-4;4*1-2/h1-4H2;1-3H2;4*1-2H3
InChIKeyFGORQVKDQWFILA-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.14
Rot. Bonds

About ethane;oxan-2-one;oxolan-2-one

ethane;oxan-2-one;oxolan-2-one (PubChem CID 158025685) has the molecular formula C17H38O4 and a molecular weight of 306.49 g/mol. Its IUPAC name is ethane;oxan-2-one;oxolan-2-one.

Molecular Properties

Compound Nameethane;oxan-2-one;oxolan-2-one
PubChem CID158025685
Molecular FormulaC17H38O4
Molecular Weight306.49 g/mol
Exact Mass306.28
IUPAC Nameethane;oxan-2-one;oxolan-2-one
SMILESCC.CC.CC.CC.O=C1CCCCO1.O=C1CCCO1
InChIInChI=1S/C5H8O2.C4H6O2.4C2H6/c6-5-3-1-2-4-7-5;5-4-2-1-3-6-4;4*1-2/h1-4H2;1-3H2;4*1-2H3
InChIKeyFGORQVKDQWFILA-UHFFFAOYSA-N
XLogP5.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;oxan-2-one;oxolan-2-one?
The IUPAC name of ethane;oxan-2-one;oxolan-2-one (CID 158025685) is ethane;oxan-2-one;oxolan-2-one.
What is the SMILES notation for ethane;oxan-2-one;oxolan-2-one?
The canonical SMILES for ethane;oxan-2-one;oxolan-2-one is CC.CC.CC.CC.O=C1CCCCO1.O=C1CCCO1.
What is the InChIKey of ethane;oxan-2-one;oxolan-2-one?
The InChIKey is FGORQVKDQWFILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H6O2.4C2H6/c6-5-3-1-2-4-7-5;5-4-2-1-3-6-4;4*1-2/h1-4H2;1-3H2;4*1-2H3.
What are the key properties of ethane;oxan-2-one;oxolan-2-one?
ethane;oxan-2-one;oxolan-2-one has a molecular weight of 306.49 g/mol, XLogP of 5.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;oxan-2-one;oxolan-2-one is sourced from PubChem (CID 158025685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).