2-[3-(3-ethoxy-2-methylbut-3-enyl)sulfanylbut-3-en-2-yl]-5-(2-methylpropyl)cyclohexa-1,3-diene

C21H34OS — CID 91234719

IUPAC2-[3-(3-ethoxy-2-methylbut-3-enyl)sulfanylbut-3-en-2-yl]-5-(2-methylpropyl)cyclohexa-1,3-diene
SMILESC=C(OCC)C(C)CSC(=C)C(C)C1=CCC(CC(C)C)C=C1
InChIInChI=1S/C21H34OS/c1-8-22-18(6)16(4)14-23-19(7)17(5)21-11-9-20(10-12-21)13-15(2)3/h9,11-12,15-17,20H,6-8,10,13-14H2,1-5H3
InChIKeyFJNQUDANMXETAH-UHFFFAOYSA-N
MW334.57 g/mol
LogP6.60
Rot. Bonds10

About 2-[3-(3-ethoxy-2-methylbut-3-enyl)sulfanylbut-3-en-2-yl]-5-(2-methylpropyl)cyclohexa-1,3-diene

2-[3-(3-ethoxy-2-methylbut-3-enyl)sulfanylbut-3-en-2-yl]-5-(2-methylpropyl)cyclohexa-1,3-diene (PubChem CID 91234719) has the molecular formula C21H34OS and a molecular weight of 334.57 g/mol. Its IUPAC name is 2-[3-(3-ethoxy-2-methylbut-3-enyl)sulfanylbut-3-en-2-yl]-5-(2-methylpropyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[3-(3-ethoxy-2-methylbut-3-enyl)sulfanylbut-3-en-2-yl]-5-(2-methylpropyl)cyclohexa-1,3-diene
PubChem CID91234719
Molecular FormulaC21H34OS
Molecular Weight334.57 g/mol
Exact Mass334.23
IUPAC Name2-[3-(3-ethoxy-2-methylbut-3-enyl)sulfanylbut-3-en-2-yl]-5-(2-methylpropyl)cyclohexa-1,3-diene
SMILESC=C(OCC)C(C)CSC(=C)C(C)C1=CCC(CC(C)C)C=C1
InChIInChI=1S/C21H34OS/c1-8-22-18(6)16(4)14-23-19(7)17(5)21-11-9-20(10-12-21)13-15(2)3/h9,11-12,15-17,20H,6-8,10,13-14H2,1-5H3
InChIKeyFJNQUDANMXETAH-UHFFFAOYSA-N
XLogP6.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.57
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-Methylpropylsulfanyl)propan-2-yl]-4-propan-2-yloxycyclohexa-1,3-diene
CID 91362396
(9aR)-10-[2-(2-methylbutan-2-yloxy)prop-2-enylsulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene
CID 117811257
10-[2-[(2-Methylpropan-2-yl)oxy]propylsulfanylmethyl]-1,2,8,8a,9,9a-hexahydroanthracene
CID 123885136
ethane;(2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene
CID 142816871
1,4-dimethylcyclohexane;(3Z,5E)-5-ethenyl-6-ethoxy-3-methylhepta-1,3,5-triene;ethyl-methyl-methylidene-lambda4-sulfane;hex-1-ene
CID 143682312
(7Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene
CID 176871476
4-Methoxy-5-[1-[3-(3-methylpentyl)cyclohexa-1,3-dien-1-yl]ethenyl]-2,3-dihydrothiophene
CID 142050477

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethoxy-2-methylbut-3-enyl)sulfanylbut-3-en-2-yl]-5-(2-methylpropyl)cyclohexa-1,3-diene?
The IUPAC name of 2-[3-(3-ethoxy-2-methylbut-3-enyl)sulfanylbut-3-en-2-yl]-5-(2-methylpropyl)cyclohexa-1,3-diene (CID 91234719) is 2-[3-(3-ethoxy-2-methylbut-3-enyl)sulfanylbut-3-en-2-yl]-5-(2-methylpropyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-[3-(3-ethoxy-2-methylbut-3-enyl)sulfanylbut-3-en-2-yl]-5-(2-methylpropyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-[3-(3-ethoxy-2-methylbut-3-enyl)sulfanylbut-3-en-2-yl]-5-(2-methylpropyl)cyclohexa-1,3-diene is C=C(OCC)C(C)CSC(=C)C(C)C1=CCC(CC(C)C)C=C1.
What is the InChIKey of 2-[3-(3-ethoxy-2-methylbut-3-enyl)sulfanylbut-3-en-2-yl]-5-(2-methylpropyl)cyclohexa-1,3-diene?
The InChIKey is FJNQUDANMXETAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34OS/c1-8-22-18(6)16(4)14-23-19(7)17(5)21-11-9-20(10-12-21)13-15(2)3/h9,11-12,15-17,20H,6-8,10,13-14H2,1-5H3.
What are the key properties of 2-[3-(3-ethoxy-2-methylbut-3-enyl)sulfanylbut-3-en-2-yl]-5-(2-methylpropyl)cyclohexa-1,3-diene?
2-[3-(3-ethoxy-2-methylbut-3-enyl)sulfanylbut-3-en-2-yl]-5-(2-methylpropyl)cyclohexa-1,3-diene has a molecular weight of 334.57 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethoxy-2-methylbut-3-enyl)sulfanylbut-3-en-2-yl]-5-(2-methylpropyl)cyclohexa-1,3-diene is sourced from PubChem (CID 91234719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).