3-methyl-4-[(3R)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one

C15H20O3 — CID 162868971

IUPAC3-methyl-4-[(3R)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one
SMILESC=C(C)[C@@H](C=CC1=C(C)COC1=O)CCC(C)=O
InChIInChI=1S/C15H20O3/c1-10(2)13(6-5-12(4)16)7-8-14-11(3)9-18-15(14)17/h7-8,13H,1,5-6,9H2,2-4H3/t13-/m1/s1
InChIKeyPIPVGWJYWLNXKC-CYBMUJFWSA-N
MW248.32 g/mol
LogP2.98
Rot. Bonds6

About 3-methyl-4-[(3R)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one

3-methyl-4-[(3R)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one (PubChem CID 162868971) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-methyl-4-[(3R)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-methyl-4-[(3R)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one
PubChem CID162868971
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-methyl-4-[(3R)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one
SMILESC=C(C)[C@@H](C=CC1=C(C)COC1=O)CCC(C)=O
InChIInChI=1S/C15H20O3/c1-10(2)13(6-5-12(4)16)7-8-14-11(3)9-18-15(14)17/h7-8,13H,1,5-6,9H2,2-4H3/t13-/m1/s1
InChIKeyPIPVGWJYWLNXKC-CYBMUJFWSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-4-[(3R)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one with MolForge

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Related Compounds

Appenolide A
CID 6436279
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,6,6-tetramethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 9928019
Sipandinolide
CID 101044262
4-methyl-3-(8-oxonon-1-enyl)-2H-furan-5-one
CID 73569
Phellinone
CID 139583263
ethyl (2E,4E)-3,7,11-trimethyl-10-oxododeca-2,4-dienoate
CID 44284358
[(E,2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl] acetate
CID 93483123
methyl (2Z,4E)-3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]penta-2,4-dienoate
CID 162886614
(2S)-2-hydroxy-3-methyl-4-[(E,3S)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one
CID 163186586
1-(2,6,6-Trimethyl-4-oxocyclohex-2-enyl)buten-3-yl acetate
CID 6365974
3-Octa-1'-enyl-4-methylfuran-2(5h)-one
CID 86301943
Ethyl-6-isopropyl-3-methyl-9-oxo-2E,4E-decadienoate
CID 5363613

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3R)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one?
The IUPAC name of 3-methyl-4-[(3R)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one (CID 162868971) is 3-methyl-4-[(3R)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one.
What is the SMILES notation for 3-methyl-4-[(3R)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one?
The canonical SMILES for 3-methyl-4-[(3R)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one is C=C(C)[C@@H](C=CC1=C(C)COC1=O)CCC(C)=O.
What is the InChIKey of 3-methyl-4-[(3R)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one?
The InChIKey is PIPVGWJYWLNXKC-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20O3/c1-10(2)13(6-5-12(4)16)7-8-14-11(3)9-18-15(14)17/h7-8,13H,1,5-6,9H2,2-4H3/t13-/m1/s1.
What are the key properties of 3-methyl-4-[(3R)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one?
3-methyl-4-[(3R)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one has a molecular weight of 248.32 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3R)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one is sourced from PubChem (CID 162868971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).