ethane;1-methyl-1,6-dihydrocyclohepta[c]furan-3-one

C12H16O2 — CID 143053514

IUPACethane;1-methyl-1,6-dihydrocyclohepta[c]furan-3-one
SMILESCC.CC1OC(=O)C2=C1C=CCC=C2
InChIInChI=1S/C10H10O2.C2H6/c1-7-8-5-3-2-4-6-9(8)10(11)12-7;1-2/h3-7H,2H2,1H3;1-2H3
InChIKeyXXRVCLMWNNAXRE-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.77
Rot. Bonds

About ethane;1-methyl-1,6-dihydrocyclohepta[c]furan-3-one

ethane;1-methyl-1,6-dihydrocyclohepta[c]furan-3-one (PubChem CID 143053514) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is ethane;1-methyl-1,6-dihydrocyclohepta[c]furan-3-one.

Molecular Properties

Compound Nameethane;1-methyl-1,6-dihydrocyclohepta[c]furan-3-one
PubChem CID143053514
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Nameethane;1-methyl-1,6-dihydrocyclohepta[c]furan-3-one
SMILESCC.CC1OC(=O)C2=C1C=CCC=C2
InChIInChI=1S/C10H10O2.C2H6/c1-7-8-5-3-2-4-6-9(8)10(11)12-7;1-2/h3-7H,2H2,1H3;1-2H3
InChIKeyXXRVCLMWNNAXRE-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 144756448
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CID 130027336
4a,8-dihydro-4H-cyclohepta[b][1]benzofuran;ethane
CID 142425193
bis(cyclopenta-1,3-diene);2-methyl-2,3-dihydro-1,4-dioxocine-5,8-dione
CID 70486249
(3R,4R)-3-butyl-4-hydroxy-4,5-dihydro-3H-2-benzofuran-1-one
CID 162933127
6H-cyclohepta[c]furan-1,3-dione;(3E,4E)-3-ethylidene-4-prop-2-enylideneoxolane-2,5-dione;methoxymethane
CID 143036389
7H-cyclohepta[c]pyridazine;ethane
CID 143617760
ethane;ethene;3-methylcyclohepta-1,3,5-triene
CID 144635732
(6Z,9Z,14S)-14-methyl-1-oxacyclotetradeca-6,9-dien-2-one
CID 56936049
6-methyl-1,4-dioxane-2,3,5-trione
CID 87163287
ethane;3-hydroxy-2-[hydroxy-(2,3,6-trifluoro-4,5-dimethylphenyl)methyl]-3,6-dihydro-2H-azulen-1-one;hydrate
CID 177210100

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-1,6-dihydrocyclohepta[c]furan-3-one?
The IUPAC name of ethane;1-methyl-1,6-dihydrocyclohepta[c]furan-3-one (CID 143053514) is ethane;1-methyl-1,6-dihydrocyclohepta[c]furan-3-one.
What is the SMILES notation for ethane;1-methyl-1,6-dihydrocyclohepta[c]furan-3-one?
The canonical SMILES for ethane;1-methyl-1,6-dihydrocyclohepta[c]furan-3-one is CC.CC1OC(=O)C2=C1C=CCC=C2.
What is the InChIKey of ethane;1-methyl-1,6-dihydrocyclohepta[c]furan-3-one?
The InChIKey is XXRVCLMWNNAXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2.C2H6/c1-7-8-5-3-2-4-6-9(8)10(11)12-7;1-2/h3-7H,2H2,1H3;1-2H3.
What are the key properties of ethane;1-methyl-1,6-dihydrocyclohepta[c]furan-3-one?
ethane;1-methyl-1,6-dihydrocyclohepta[c]furan-3-one has a molecular weight of 192.26 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-1,6-dihydrocyclohepta[c]furan-3-one is sourced from PubChem (CID 143053514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).