(5Z)-6-methyl-1-(thiophen-3-ylmethoxy)octa-5,7-dien-2-one

C14H18O2S — CID 143295560

IUPAC(5Z)-6-methyl-1-(thiophen-3-ylmethoxy)octa-5,7-dien-2-one
SMILESC=C/C(C)=C\CCC(=O)COCc1ccsc1
InChIInChI=1S/C14H18O2S/c1-3-12(2)5-4-6-14(15)10-16-9-13-7-8-17-11-13/h3,5,7-8,11H,1,4,6,9-10H2,2H3/b12-5-
InChIKeyLMPNEDUJAJAOLY-XGICHPGQSA-N
MW250.36 g/mol
LogP3.75
Rot. Bonds8

About (5Z)-6-methyl-1-(thiophen-3-ylmethoxy)octa-5,7-dien-2-one

(5Z)-6-methyl-1-(thiophen-3-ylmethoxy)octa-5,7-dien-2-one (PubChem CID 143295560) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is (5Z)-6-methyl-1-(thiophen-3-ylmethoxy)octa-5,7-dien-2-one.

Molecular Properties

Compound Name(5Z)-6-methyl-1-(thiophen-3-ylmethoxy)octa-5,7-dien-2-one
PubChem CID143295560
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name(5Z)-6-methyl-1-(thiophen-3-ylmethoxy)octa-5,7-dien-2-one
SMILESC=C/C(C)=C\CCC(=O)COCc1ccsc1
InChIInChI=1S/C14H18O2S/c1-3-12(2)5-4-6-14(15)10-16-9-13-7-8-17-11-13/h3,5,7-8,11H,1,4,6,9-10H2,2H3/b12-5-
InChIKeyLMPNEDUJAJAOLY-XGICHPGQSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-thiophen-3-ylhex-5-en-2-one
CID 105104599
3-[(3E,7E,11E,15E)-4,8,12,16-tetramethylicosa-3,7,11,15,19-pentaenyl]thiophene
CID 89431360
1-(2-aminoethoxy)-4-thiophen-3-ylbutan-2-one
CID 116590981
3-[(3E,7E,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]thiophene
CID 54588649
3-(4-methoxypent-3-enyl)thiophene
CID 163190308
3-[(3E,7E,11E,15E)-4,8,12,16-tetramethylicosa-3,7,11,15-tetraenyl]thiophene
CID 89431390
3-(4,8,12,16-tetramethylicosa-3,7,11,15-tetraenyl)thiophene
CID 123768255
1-(2-aminoethoxy)-3-thiophen-3-ylpropan-2-one
CID 116591013
3-(4,8,12,16,20,22-hexamethyltricosa-3,7,11,15,19-pentaenyl)thiophene
CID 123295614
N-(1-thiophen-3-ylpropan-2-yl)prop-2-enamide
CID 61473728
N-[(E)-pent-3-enyl]-2-thiophen-3-ylacetamide
CID 115628042
S-(thiophen-3-ylmethyl) ethanethioate
CID 54410946

Frequently Asked Questions

What is the IUPAC name of (5Z)-6-methyl-1-(thiophen-3-ylmethoxy)octa-5,7-dien-2-one?
The IUPAC name of (5Z)-6-methyl-1-(thiophen-3-ylmethoxy)octa-5,7-dien-2-one (CID 143295560) is (5Z)-6-methyl-1-(thiophen-3-ylmethoxy)octa-5,7-dien-2-one.
What is the SMILES notation for (5Z)-6-methyl-1-(thiophen-3-ylmethoxy)octa-5,7-dien-2-one?
The canonical SMILES for (5Z)-6-methyl-1-(thiophen-3-ylmethoxy)octa-5,7-dien-2-one is C=C/C(C)=C\CCC(=O)COCc1ccsc1.
What is the InChIKey of (5Z)-6-methyl-1-(thiophen-3-ylmethoxy)octa-5,7-dien-2-one?
The InChIKey is LMPNEDUJAJAOLY-XGICHPGQSA-N. The full InChI is InChI=1S/C14H18O2S/c1-3-12(2)5-4-6-14(15)10-16-9-13-7-8-17-11-13/h3,5,7-8,11H,1,4,6,9-10H2,2H3/b12-5-.
What are the key properties of (5Z)-6-methyl-1-(thiophen-3-ylmethoxy)octa-5,7-dien-2-one?
(5Z)-6-methyl-1-(thiophen-3-ylmethoxy)octa-5,7-dien-2-one has a molecular weight of 250.36 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-6-methyl-1-(thiophen-3-ylmethoxy)octa-5,7-dien-2-one is sourced from PubChem (CID 143295560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).