(5S)-5-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-3-ethenyl-5-methylfuran-2-one

C16H22O2 — CID 139250261

IUPAC(5S)-5-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-3-ethenyl-5-methylfuran-2-one
SMILESC=CC1=C[C@@](C)(C(C)(C)C/C=C/C(=C)C)OC1=O
InChIInChI=1S/C16H22O2/c1-7-13-11-16(6,18-14(13)17)15(4,5)10-8-9-12(2)3/h7-9,11H,1-2,10H2,3-6H3/b9-8+/t16-/m0/s1
InChIKeyQLSCNYLUUMLPJM-FDMDGMSGSA-N
MW246.35 g/mol
LogP3.96
Rot. Bonds5

About (5S)-5-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-3-ethenyl-5-methylfuran-2-one

(5S)-5-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-3-ethenyl-5-methylfuran-2-one (PubChem CID 139250261) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (5S)-5-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-3-ethenyl-5-methylfuran-2-one.

Molecular Properties

Compound Name(5S)-5-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-3-ethenyl-5-methylfuran-2-one
PubChem CID139250261
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(5S)-5-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-3-ethenyl-5-methylfuran-2-one
SMILESC=CC1=C[C@@](C)(C(C)(C)C/C=C/C(=C)C)OC1=O
InChIInChI=1S/C16H22O2/c1-7-13-11-16(6,18-14(13)17)15(4,5)10-8-9-12(2)3/h7-9,11H,1-2,10H2,3-6H3/b9-8+/t16-/m0/s1
InChIKeyQLSCNYLUUMLPJM-FDMDGMSGSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7a-Methyl-6,7-dihydrocyclopenta[b]pyran-2-one
CID 11457774
(4Z,7Z,10S)-5,9,9,10-tetramethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 134844840
(4Z,7E,10S)-5,9,9,10-tetramethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 134844881
(4E,7Z,10S)-5,9,9,10-tetramethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 134844995
(4E,7E,10S)-5,9,9,10-tetramethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 134845469
methyl (2E)-6-(2,2-dimethylpropanoyloxy)-2,6-dimethylocta-2,7-dienoate
CID 134889374
(2S)-2-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4-ethenyl-2H-furan-5-one
CID 135083777
tert-butyl (2E)-7-hydroxy-5,6,7-trimethylocta-2,4-dienoate
CID 145997826
(5R)-5-Ethyl-5-(2-methylallyl)furan-2(5H)-one
CID 164513797
3,6,10,10-Tetramethyl-1-oxa-spiro[4.5]deca-3,6-dien-2-one
CID 591522
1,1-Di(cyclopenta-1,3-dien-1-yl)ethyl 2-methylprop-2-enoate
CID 23200398
5-Methyl-3-(3,5,5-trimethylhexylidene)furan-2-one
CID 66762454

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-3-ethenyl-5-methylfuran-2-one?
The IUPAC name of (5S)-5-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-3-ethenyl-5-methylfuran-2-one (CID 139250261) is (5S)-5-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-3-ethenyl-5-methylfuran-2-one.
What is the SMILES notation for (5S)-5-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-3-ethenyl-5-methylfuran-2-one?
The canonical SMILES for (5S)-5-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-3-ethenyl-5-methylfuran-2-one is C=CC1=C[C@@](C)(C(C)(C)C/C=C/C(=C)C)OC1=O.
What is the InChIKey of (5S)-5-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-3-ethenyl-5-methylfuran-2-one?
The InChIKey is QLSCNYLUUMLPJM-FDMDGMSGSA-N. The full InChI is InChI=1S/C16H22O2/c1-7-13-11-16(6,18-14(13)17)15(4,5)10-8-9-12(2)3/h7-9,11H,1-2,10H2,3-6H3/b9-8+/t16-/m0/s1.
What are the key properties of (5S)-5-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-3-ethenyl-5-methylfuran-2-one?
(5S)-5-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-3-ethenyl-5-methylfuran-2-one has a molecular weight of 246.35 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-3-ethenyl-5-methylfuran-2-one is sourced from PubChem (CID 139250261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).