2-butan-2-yloxy-5-hept-1-en-4-ylsulfonylcyclohexa-1,3-diene

C17H28O3S — CID 146651773

IUPAC2-butan-2-yloxy-5-hept-1-en-4-ylsulfonylcyclohexa-1,3-diene
SMILESC=CCC(CCC)S(=O)(=O)C1C=CC(OC(C)CC)=CC1
InChIInChI=1S/C17H28O3S/c1-5-8-16(9-6-2)21(18,19)17-12-10-15(11-13-17)20-14(4)7-3/h5,10-12,14,16-17H,1,6-9,13H2,2-4H3
InChIKeyXMRKWFPCZCYOJK-UHFFFAOYSA-N
MW312.48 g/mol
LogP4.17
Rot. Bonds9

About 2-butan-2-yloxy-5-hept-1-en-4-ylsulfonylcyclohexa-1,3-diene

2-butan-2-yloxy-5-hept-1-en-4-ylsulfonylcyclohexa-1,3-diene (PubChem CID 146651773) has the molecular formula C17H28O3S and a molecular weight of 312.48 g/mol. Its IUPAC name is 2-butan-2-yloxy-5-hept-1-en-4-ylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-butan-2-yloxy-5-hept-1-en-4-ylsulfonylcyclohexa-1,3-diene
PubChem CID146651773
Molecular FormulaC17H28O3S
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Name2-butan-2-yloxy-5-hept-1-en-4-ylsulfonylcyclohexa-1,3-diene
SMILESC=CCC(CCC)S(=O)(=O)C1C=CC(OC(C)CC)=CC1
InChIInChI=1S/C17H28O3S/c1-5-8-16(9-6-2)21(18,19)17-12-10-15(11-13-17)20-14(4)7-3/h5,10-12,14,16-17H,1,6-9,13H2,2-4H3
InChIKeyXMRKWFPCZCYOJK-UHFFFAOYSA-N
XLogP4.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-Methylsulfonylethoxy)-2-propylcyclohexa-1,3-diene
CID 71023171
5-Methoxy-2-prop-2-enylsulfonylcyclohexa-1,3-diene
CID 129214823
2-Hept-1-en-4-ylsulfonyl-5-methoxycyclohexa-1,3-diene
CID 130421342
1-Methylsulfonyl-2-propan-2-yloxycyclohepta-1,3,5-triene
CID 138703178
1-Methyl-3-(3-methylsulfonylpropoxy)cyclohexa-1,3-diene
CID 141514584
3,7-dihydro-2H-cyclohepta[b][1,4]oxathiine 4-oxide;ethane
CID 141841982
2-Butoxy-5-methylsulfonylcyclohexa-1,3-diene
CID 143711864
5-Methoxy-2-[4-[4-(4-methoxycyclohexa-2,4-dien-1-yl)oxycyclohex-2-en-1-yl]sulfonylcyclohex-2-en-1-yl]oxycyclohexa-1,3-diene
CID 147393811
2-Methoxy-6-methylsulfonylcyclohexa-1,3-diene
CID 153643812
5-[(Z)-4-[(Z)-4-methoxyhex-2-enyl]sulfonylhex-2-enoxy]-2-methylcyclohexa-1,3-diene
CID 154952909
5-(4-Methoxycyclohex-2-en-1-yl)sulfonyl-2-methylcyclohexa-1,3-diene
CID 163709406
2-(2-methylsulfinylethyl)-2H-pyran
CID 175316335

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxy-5-hept-1-en-4-ylsulfonylcyclohexa-1,3-diene?
The IUPAC name of 2-butan-2-yloxy-5-hept-1-en-4-ylsulfonylcyclohexa-1,3-diene (CID 146651773) is 2-butan-2-yloxy-5-hept-1-en-4-ylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 2-butan-2-yloxy-5-hept-1-en-4-ylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for 2-butan-2-yloxy-5-hept-1-en-4-ylsulfonylcyclohexa-1,3-diene is C=CCC(CCC)S(=O)(=O)C1C=CC(OC(C)CC)=CC1.
What is the InChIKey of 2-butan-2-yloxy-5-hept-1-en-4-ylsulfonylcyclohexa-1,3-diene?
The InChIKey is XMRKWFPCZCYOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3S/c1-5-8-16(9-6-2)21(18,19)17-12-10-15(11-13-17)20-14(4)7-3/h5,10-12,14,16-17H,1,6-9,13H2,2-4H3.
What are the key properties of 2-butan-2-yloxy-5-hept-1-en-4-ylsulfonylcyclohexa-1,3-diene?
2-butan-2-yloxy-5-hept-1-en-4-ylsulfonylcyclohexa-1,3-diene has a molecular weight of 312.48 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxy-5-hept-1-en-4-ylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 146651773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).