(2S)-2-[(1E,3E)-hexa-1,3-dienyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one

C14H18O2 — CID 44575740

IUPAC(2S)-2-[(1E,3E)-hexa-1,3-dienyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one
SMILESC/C=C/C1=CC(=O)[C@](C)(/C=C/C=C/CC)O1
InChIInChI=1S/C14H18O2/c1-4-6-7-8-10-14(3)13(15)11-12(16-14)9-5-2/h5-11H,4H2,1-3H3/b7-6+,9-5+,10-8+/t14-/m0/s1
InChIKeyYSVQGKYAKQHXOG-AWGNNXNXSA-N
MW218.30 g/mol
LogP3.33
Rot. Bonds4

About (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one

(2S)-2-[(1E,3E)-hexa-1,3-dienyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one (PubChem CID 44575740) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one.

Molecular Properties

Compound Name(2S)-2-[(1E,3E)-hexa-1,3-dienyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one
PubChem CID44575740
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(2S)-2-[(1E,3E)-hexa-1,3-dienyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one
SMILESC/C=C/C1=CC(=O)[C@](C)(/C=C/C=C/CC)O1
InChIInChI=1S/C14H18O2/c1-4-6-7-8-10-14(3)13(15)11-12(16-14)9-5-2/h5-11H,4H2,1-3H3/b7-6+,9-5+,10-8+/t14-/m0/s1
InChIKeyYSVQGKYAKQHXOG-AWGNNXNXSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.33
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

2,2-Dimethyl-5-(prop-1-en-2-yl)furan-3(2H)-one
CID 327179
Terrefuranone
CID 44575736
Asperfuranone A
CID 146683352
(2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2R)-2-hydroxypropyl]-2-methylfuran-3-one
CID 162870253
(2S)-2-hexa-1,3-dienyl-5-[(2S)-2-hydroxypropyl]-2-methylfuran-3-one
CID 162870254
(2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2S)-2-hydroxypropyl]-2-methylfuran-3-one
CID 163187126
2-Methyl-2-trifluoroacetyl-5-(trifluoroacetylmethylene)-2,5-dihydrofuran
CID 129812548
2,2-Dimethyl-5-(1-propenyl)-3(2H)-furanone
CID 6440085
5-[(E)-but-2-en-2-yl]-2,2-dimethylfuran-3-one
CID 11062763
2-Acetoxy-5-methoxy-2-methyl-cyclohexadienon
CID 129647917
3(2H)-Furanone, 5-ethenyl-2,2-dimethyl-
CID 153818
2-[(1E,3E)-hexa-1,3-dienyl]-5-(2-hydroxypropyl)-2-methylfuran-3-one
CID 11287813

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one?
The IUPAC name of (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one (CID 44575740) is (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one.
What is the SMILES notation for (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one?
The canonical SMILES for (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one is C/C=C/C1=CC(=O)[C@](C)(/C=C/C=C/CC)O1.
What is the InChIKey of (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one?
The InChIKey is YSVQGKYAKQHXOG-AWGNNXNXSA-N. The full InChI is InChI=1S/C14H18O2/c1-4-6-7-8-10-14(3)13(15)11-12(16-14)9-5-2/h5-11H,4H2,1-3H3/b7-6+,9-5+,10-8+/t14-/m0/s1.
What are the key properties of (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one?
(2S)-2-[(1E,3E)-hexa-1,3-dienyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one has a molecular weight of 218.30 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one is sourced from PubChem (CID 44575740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).