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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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).