ethane;7-hydroxy-3,7-dimethylcyclohepta[b]pyran-2-one

C14H18O3 — CID 142014543

IUPACethane;7-hydroxy-3,7-dimethylcyclohepta[b]pyran-2-one
SMILESCC.Cc1cc2c(oc1=O)C=CC(C)(O)C=C2
InChIInChI=1S/C12H12O3.C2H6/c1-8-7-9-3-5-12(2,14)6-4-10(9)15-11(8)13;1-2/h3-7,14H,1-2H3;1-2H3
InChIKeyZLCYMNZJXXRVJW-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.77
Rot. Bonds

About ethane;7-hydroxy-3,7-dimethylcyclohepta[b]pyran-2-one

ethane;7-hydroxy-3,7-dimethylcyclohepta[b]pyran-2-one (PubChem CID 142014543) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethane;7-hydroxy-3,7-dimethylcyclohepta[b]pyran-2-one.

Molecular Properties

Compound Nameethane;7-hydroxy-3,7-dimethylcyclohepta[b]pyran-2-one
PubChem CID142014543
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethane;7-hydroxy-3,7-dimethylcyclohepta[b]pyran-2-one
SMILESCC.Cc1cc2c(oc1=O)C=CC(C)(O)C=C2
InChIInChI=1S/C12H12O3.C2H6/c1-8-7-9-3-5-12(2,14)6-4-10(9)15-11(8)13;1-2/h3-7,14H,1-2H3;1-2H3
InChIKeyZLCYMNZJXXRVJW-UHFFFAOYSA-N
XLogP2.77
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;7-hydroxy-3,7-dimethylcyclohepta[b]pyran-2-one?
The IUPAC name of ethane;7-hydroxy-3,7-dimethylcyclohepta[b]pyran-2-one (CID 142014543) is ethane;7-hydroxy-3,7-dimethylcyclohepta[b]pyran-2-one.
What is the SMILES notation for ethane;7-hydroxy-3,7-dimethylcyclohepta[b]pyran-2-one?
The canonical SMILES for ethane;7-hydroxy-3,7-dimethylcyclohepta[b]pyran-2-one is CC.Cc1cc2c(oc1=O)C=CC(C)(O)C=C2.
What is the InChIKey of ethane;7-hydroxy-3,7-dimethylcyclohepta[b]pyran-2-one?
The InChIKey is ZLCYMNZJXXRVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3.C2H6/c1-8-7-9-3-5-12(2,14)6-4-10(9)15-11(8)13;1-2/h3-7,14H,1-2H3;1-2H3.
What are the key properties of ethane;7-hydroxy-3,7-dimethylcyclohepta[b]pyran-2-one?
ethane;7-hydroxy-3,7-dimethylcyclohepta[b]pyran-2-one has a molecular weight of 234.29 g/mol, XLogP of 2.77, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-hydroxy-3,7-dimethylcyclohepta[b]pyran-2-one is sourced from PubChem (CID 142014543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).