3a-[[3-(3-methylbutoxy)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

C20H26O3 — CID 23392211

IUPAC3a-[[3-(3-methylbutoxy)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(Cc2cccc(OCCC(C)C)c2)C1
InChIInChI=1S/C20H26O3/c1-14(2)7-8-22-18-6-4-5-16(10-18)12-20-11-15(3)9-17(20)13-23-19(20)21/h4-6,10,14,17H,3,7-9,11-13H2,1-2H3
InChIKeyKQTSJUQXWCVICH-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.16
Rot. Bonds6

About 3a-[[3-(3-methylbutoxy)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

3a-[[3-(3-methylbutoxy)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (PubChem CID 23392211) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is 3a-[[3-(3-methylbutoxy)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name3a-[[3-(3-methylbutoxy)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
PubChem CID23392211
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name3a-[[3-(3-methylbutoxy)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(Cc2cccc(OCCC(C)C)c2)C1
InChIInChI=1S/C20H26O3/c1-14(2)7-8-22-18-6-4-5-16(10-18)12-20-11-15(3)9-17(20)13-23-19(20)21/h4-6,10,14,17H,3,7-9,11-13H2,1-2H3
InChIKeyKQTSJUQXWCVICH-UHFFFAOYSA-N
XLogP4.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3a-[[3-(3-methylbutoxy)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one with MolForge

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Related Compounds

[3-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 2,2-dimethylpropanoate
CID 23392316
3a-[[3-(bromomethyl)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392400
3a-[[3-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 142038273
4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid
CID 18416985
1-ethyl-3-(3-methylbutoxy)benzene
CID 64763822
1-(3-methylbutoxy)-3-(3-methylbutyl)benzene
CID 142307265
N,N-dimethyl-1-[3-(3-methylbutoxy)phenyl]methanamine
CID 142090571
ethane;1-(3-methylbutoxy)-3-(3-methylbutyl)benzene
CID 142307264
1-(chloromethyl)-3-(3-methylbutoxy)benzene
CID 28530201
2,2-dimethyl-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]propanamide
CID 23392245
4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-propylbenzamide
CID 23392352
2-(4-hydroxy-3-methoxyphenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide
CID 23392280

Frequently Asked Questions

What is the IUPAC name of 3a-[[3-(3-methylbutoxy)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The IUPAC name of 3a-[[3-(3-methylbutoxy)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (CID 23392211) is 3a-[[3-(3-methylbutoxy)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for 3a-[[3-(3-methylbutoxy)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The canonical SMILES for 3a-[[3-(3-methylbutoxy)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is C=C1CC2COC(=O)C2(Cc2cccc(OCCC(C)C)c2)C1.
What is the InChIKey of 3a-[[3-(3-methylbutoxy)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The InChIKey is KQTSJUQXWCVICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c1-14(2)7-8-22-18-6-4-5-16(10-18)12-20-11-15(3)9-17(20)13-23-19(20)21/h4-6,10,14,17H,3,7-9,11-13H2,1-2H3.
What are the key properties of 3a-[[3-(3-methylbutoxy)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
3a-[[3-(3-methylbutoxy)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one has a molecular weight of 314.43 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[[3-(3-methylbutoxy)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 23392211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).