3-acetyl-5-propan-2-ylcyclohepta[b]furan-2-one

C14H14O3 — CID 14545191

IUPAC3-acetyl-5-propan-2-ylcyclohepta[b]furan-2-one
SMILESCC(=O)c1c2cc(C(C)C)cccc-2oc1=O
InChIInChI=1S/C14H14O3/c1-8(2)10-5-4-6-12-11(7-10)13(9(3)15)14(16)17-12/h4-8H,1-3H3
InChIKeyGLSQZLQDBBBZPO-UHFFFAOYSA-N
MW230.26 g/mol
LogP3.07
Rot. Bonds2

About 3-acetyl-5-propan-2-ylcyclohepta[b]furan-2-one

3-acetyl-5-propan-2-ylcyclohepta[b]furan-2-one (PubChem CID 14545191) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-acetyl-5-propan-2-ylcyclohepta[b]furan-2-one.

Molecular Properties

Compound Name3-acetyl-5-propan-2-ylcyclohepta[b]furan-2-one
PubChem CID14545191
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name3-acetyl-5-propan-2-ylcyclohepta[b]furan-2-one
SMILESCC(=O)c1c2cc(C(C)C)cccc-2oc1=O
InChIInChI=1S/C14H14O3/c1-8(2)10-5-4-6-12-11(7-10)13(9(3)15)14(16)17-12/h4-8H,1-3H3
InChIKeyGLSQZLQDBBBZPO-UHFFFAOYSA-N
XLogP3.07
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Methoxycarbonyl)-2H-cyclohepta[b]furan-2-one
CID 10081616
3-acetyl-2H-cyclohepta[b]furan-2-one
CID 5324003
4H,5H-Pyrano(4,3-b)pyran-4,5-dione, 2,7-dimethyl-
CID 214454
Dadiixpqssqfmz-uhfffaoysa-
CID 10421521
5-Propan-2-ylcyclohepta[b]furan-2-one
CID 15082596
3-Propionylcycloheptafuran-2-one
CID 22634769
5-Isopropyl-3-(methoxycarbonyl)-2H-cyclohepta(b)furan-2-one
CID 10060462
3-(2,2,2-Trifluoroacetyl)cyclohepta[b]furan-2-one
CID 139790785
4,8-Dimethylcyclohepta[b]furan-2-one
CID 12320099
3-Acetyl-8-methoxy-2H-cyclohepta[b]furan-2-one
CID 14972959
3-Butanoyl-2H-cyclohepta[b]furan-2-one
CID 71420588
3-Isobutyryl-2H-cyclohepta[b]furan-2-one
CID 71420589

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-propan-2-ylcyclohepta[b]furan-2-one?
The IUPAC name of 3-acetyl-5-propan-2-ylcyclohepta[b]furan-2-one (CID 14545191) is 3-acetyl-5-propan-2-ylcyclohepta[b]furan-2-one.
What is the SMILES notation for 3-acetyl-5-propan-2-ylcyclohepta[b]furan-2-one?
The canonical SMILES for 3-acetyl-5-propan-2-ylcyclohepta[b]furan-2-one is CC(=O)c1c2cc(C(C)C)cccc-2oc1=O.
What is the InChIKey of 3-acetyl-5-propan-2-ylcyclohepta[b]furan-2-one?
The InChIKey is GLSQZLQDBBBZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-8(2)10-5-4-6-12-11(7-10)13(9(3)15)14(16)17-12/h4-8H,1-3H3.
What are the key properties of 3-acetyl-5-propan-2-ylcyclohepta[b]furan-2-one?
3-acetyl-5-propan-2-ylcyclohepta[b]furan-2-one has a molecular weight of 230.26 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-propan-2-ylcyclohepta[b]furan-2-one is sourced from PubChem (CID 14545191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).