4-methoxy-5-[1-[3-(3-methylpentyl)cyclohexa-1,3-dien-1-yl]ethenyl]-2,3-dihydrothiophene

C19H28OS — CID 142050477

IUPAC4-methoxy-5-[1-[3-(3-methylpentyl)cyclohexa-1,3-dien-1-yl]ethenyl]-2,3-dihydrothiophene
SMILESC=C(C1=CC(CCC(C)CC)=CCC1)C1=C(OC)CCS1
InChIInChI=1S/C19H28OS/c1-5-14(2)9-10-16-7-6-8-17(13-16)15(3)19-18(20-4)11-12-21-19/h7,13-14H,3,5-6,8-12H2,1-2,4H3
InChIKeyWUOQNNSJKWGOJU-UHFFFAOYSA-N
MW304.50 g/mol
LogP6.01
Rot. Bonds7

About 4-methoxy-5-[1-[3-(3-methylpentyl)cyclohexa-1,3-dien-1-yl]ethenyl]-2,3-dihydrothiophene

4-methoxy-5-[1-[3-(3-methylpentyl)cyclohexa-1,3-dien-1-yl]ethenyl]-2,3-dihydrothiophene (PubChem CID 142050477) has the molecular formula C19H28OS and a molecular weight of 304.50 g/mol. Its IUPAC name is 4-methoxy-5-[1-[3-(3-methylpentyl)cyclohexa-1,3-dien-1-yl]ethenyl]-2,3-dihydrothiophene.

Molecular Properties

Compound Name4-methoxy-5-[1-[3-(3-methylpentyl)cyclohexa-1,3-dien-1-yl]ethenyl]-2,3-dihydrothiophene
PubChem CID142050477
Molecular FormulaC19H28OS
Molecular Weight304.50 g/mol
Exact Mass304.19
IUPAC Name4-methoxy-5-[1-[3-(3-methylpentyl)cyclohexa-1,3-dien-1-yl]ethenyl]-2,3-dihydrothiophene
SMILESC=C(C1=CC(CCC(C)CC)=CCC1)C1=C(OC)CCS1
InChIInChI=1S/C19H28OS/c1-5-14(2)9-10-16-7-6-8-17(13-16)15(3)19-18(20-4)11-12-21-19/h7,13-14H,3,5-6,8-12H2,1-2,4H3
InChIKeyWUOQNNSJKWGOJU-UHFFFAOYSA-N
XLogP6.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.50
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-methoxy-5-[1-[3-(3-methylpentyl)cyclohexa-1,3-dien-1-yl]ethenyl]-2,3-dihydrothiophene with MolForge

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Related Compounds

2-[3-(3-Ethoxy-2-methylbut-3-enyl)sulfanylbut-3-en-2-yl]-5-(2-methylpropyl)cyclohexa-1,3-diene
CID 91234719
4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene;propane
CID 142030878
4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene
CID 142030879

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-[1-[3-(3-methylpentyl)cyclohexa-1,3-dien-1-yl]ethenyl]-2,3-dihydrothiophene?
The IUPAC name of 4-methoxy-5-[1-[3-(3-methylpentyl)cyclohexa-1,3-dien-1-yl]ethenyl]-2,3-dihydrothiophene (CID 142050477) is 4-methoxy-5-[1-[3-(3-methylpentyl)cyclohexa-1,3-dien-1-yl]ethenyl]-2,3-dihydrothiophene.
What is the SMILES notation for 4-methoxy-5-[1-[3-(3-methylpentyl)cyclohexa-1,3-dien-1-yl]ethenyl]-2,3-dihydrothiophene?
The canonical SMILES for 4-methoxy-5-[1-[3-(3-methylpentyl)cyclohexa-1,3-dien-1-yl]ethenyl]-2,3-dihydrothiophene is C=C(C1=CC(CCC(C)CC)=CCC1)C1=C(OC)CCS1.
What is the InChIKey of 4-methoxy-5-[1-[3-(3-methylpentyl)cyclohexa-1,3-dien-1-yl]ethenyl]-2,3-dihydrothiophene?
The InChIKey is WUOQNNSJKWGOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28OS/c1-5-14(2)9-10-16-7-6-8-17(13-16)15(3)19-18(20-4)11-12-21-19/h7,13-14H,3,5-6,8-12H2,1-2,4H3.
What are the key properties of 4-methoxy-5-[1-[3-(3-methylpentyl)cyclohexa-1,3-dien-1-yl]ethenyl]-2,3-dihydrothiophene?
4-methoxy-5-[1-[3-(3-methylpentyl)cyclohexa-1,3-dien-1-yl]ethenyl]-2,3-dihydrothiophene has a molecular weight of 304.50 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-[1-[3-(3-methylpentyl)cyclohexa-1,3-dien-1-yl]ethenyl]-2,3-dihydrothiophene is sourced from PubChem (CID 142050477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).