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

C15H20O2 — CID 135083777

IUPAC(2S)-2-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4-ethenyl-2H-furan-5-one
SMILESC=CC1=C[C@@H](C(C)(C)C/C=C/C(=C)C)OC1=O
InChIInChI=1S/C15H20O2/c1-6-12-10-13(17-14(12)16)15(4,5)9-7-8-11(2)3/h6-8,10,13H,1-2,9H2,3-5H3/b8-7+/t13-/m0/s1
InChIKeyKMAJDUBTSBLALO-GWJCSSMESA-N
MW232.32 g/mol
LogP3.57
Rot. Bonds5

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

(2S)-2-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4-ethenyl-2H-furan-5-one (PubChem CID 135083777) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (2S)-2-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4-ethenyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4-ethenyl-2H-furan-5-one
PubChem CID135083777
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(2S)-2-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4-ethenyl-2H-furan-5-one
SMILESC=CC1=C[C@@H](C(C)(C)C/C=C/C(=C)C)OC1=O
InChIInChI=1S/C15H20O2/c1-6-12-10-13(17-14(12)16)15(4,5)9-7-8-11(2)3/h6-8,10,13H,1-2,9H2,3-5H3/b8-7+/t13-/m0/s1
InChIKeyKMAJDUBTSBLALO-GWJCSSMESA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.57
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

1,3-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
CID 118201
(S,E)-3-(Dodeca-1,11-dien-1-yl)-5-methylfuran-2(5H)-one
CID 10879902
(2S,3S)-2-[(1E,3Z)-3-ethyl-5-methylhexa-1,3-dienyl]-3-methyl-2,3-dihydropyran-6-one
CID 137650531
Asteriscunolide A
CID 13919624
(4Z,7E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919626
(4E,7E,10S)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919627
Bombardolide D
CID 10375070
Litsealactone A
CID 9994397
Akolactone B
CID 44566941
(4Z,7E)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 21725258
(4E,7E)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919623
Asteriscunolide B
CID 13919625

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4-ethenyl-2H-furan-5-one?
The IUPAC name of (2S)-2-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4-ethenyl-2H-furan-5-one (CID 135083777) is (2S)-2-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4-ethenyl-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4-ethenyl-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4-ethenyl-2H-furan-5-one is C=CC1=C[C@@H](C(C)(C)C/C=C/C(=C)C)OC1=O.
What is the InChIKey of (2S)-2-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4-ethenyl-2H-furan-5-one?
The InChIKey is KMAJDUBTSBLALO-GWJCSSMESA-N. The full InChI is InChI=1S/C15H20O2/c1-6-12-10-13(17-14(12)16)15(4,5)9-7-8-11(2)3/h6-8,10,13H,1-2,9H2,3-5H3/b8-7+/t13-/m0/s1.
What are the key properties of (2S)-2-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4-ethenyl-2H-furan-5-one?
(2S)-2-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4-ethenyl-2H-furan-5-one has a molecular weight of 232.32 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4-ethenyl-2H-furan-5-one is sourced from PubChem (CID 135083777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).