4,7,7-trimethyl-5-methylidene-4,4a,6,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one

C12H18O2 — CID 89213359

IUPAC4,7,7-trimethyl-5-methylidene-4,4a,6,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one
SMILESC=C1CC(C)(C)C2OC(=O)CC(C)C12
InChIInChI=1S/C12H18O2/c1-7-5-9(13)14-11-10(7)8(2)6-12(11,3)4/h7,10-11H,2,5-6H2,1,3-4H3
InChIKeyFSKHJXZZXINSLN-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds

About 4,7,7-trimethyl-5-methylidene-4,4a,6,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one

4,7,7-trimethyl-5-methylidene-4,4a,6,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one (PubChem CID 89213359) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 4,7,7-trimethyl-5-methylidene-4,4a,6,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one.

Molecular Properties

Compound Name4,7,7-trimethyl-5-methylidene-4,4a,6,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one
PubChem CID89213359
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name4,7,7-trimethyl-5-methylidene-4,4a,6,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one
SMILESC=C1CC(C)(C)C2OC(=O)CC(C)C12
InChIInChI=1S/C12H18O2/c1-7-5-9(13)14-11-10(7)8(2)6-12(11,3)4/h7,10-11H,2,5-6H2,1,3-4H3
InChIKeyFSKHJXZZXINSLN-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-5-methylidene-4,4a,6,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one?
The IUPAC name of 4,7,7-trimethyl-5-methylidene-4,4a,6,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one (CID 89213359) is 4,7,7-trimethyl-5-methylidene-4,4a,6,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one.
What is the SMILES notation for 4,7,7-trimethyl-5-methylidene-4,4a,6,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one?
The canonical SMILES for 4,7,7-trimethyl-5-methylidene-4,4a,6,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one is C=C1CC(C)(C)C2OC(=O)CC(C)C12.
What is the InChIKey of 4,7,7-trimethyl-5-methylidene-4,4a,6,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one?
The InChIKey is FSKHJXZZXINSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-7-5-9(13)14-11-10(7)8(2)6-12(11,3)4/h7,10-11H,2,5-6H2,1,3-4H3.
What are the key properties of 4,7,7-trimethyl-5-methylidene-4,4a,6,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one?
4,7,7-trimethyl-5-methylidene-4,4a,6,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-5-methylidene-4,4a,6,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one is sourced from PubChem (CID 89213359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).