(Z)-7-tert-butylsulfonyl-2,2-dimethylhept-3-ene

C13H26O2S — CID 58798577

IUPAC(Z)-7-tert-butylsulfonyl-2,2-dimethylhept-3-ene
SMILESCC(C)(C)/C=C\CCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C13H26O2S/c1-12(2,3)10-8-7-9-11-16(14,15)13(4,5)6/h8,10H,7,9,11H2,1-6H3/b10-8-
InChIKeyDOVNWJRAAZNBII-NTMALXAHSA-N
MW246.42 g/mol
LogP3.58
Rot. Bonds4

About (Z)-7-tert-butylsulfonyl-2,2-dimethylhept-3-ene

(Z)-7-tert-butylsulfonyl-2,2-dimethylhept-3-ene (PubChem CID 58798577) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is (Z)-7-tert-butylsulfonyl-2,2-dimethylhept-3-ene.

Molecular Properties

Compound Name(Z)-7-tert-butylsulfonyl-2,2-dimethylhept-3-ene
PubChem CID58798577
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Name(Z)-7-tert-butylsulfonyl-2,2-dimethylhept-3-ene
SMILESCC(C)(C)/C=C\CCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C13H26O2S/c1-12(2,3)10-8-7-9-11-16(14,15)13(4,5)6/h8,10H,7,9,11H2,1-6H3/b10-8-
InChIKeyDOVNWJRAAZNBII-NTMALXAHSA-N
XLogP3.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-tert-butylsulfonyl-2,2-dimethylhept-3-ene?
The IUPAC name of (Z)-7-tert-butylsulfonyl-2,2-dimethylhept-3-ene (CID 58798577) is (Z)-7-tert-butylsulfonyl-2,2-dimethylhept-3-ene.
What is the SMILES notation for (Z)-7-tert-butylsulfonyl-2,2-dimethylhept-3-ene?
The canonical SMILES for (Z)-7-tert-butylsulfonyl-2,2-dimethylhept-3-ene is CC(C)(C)/C=C\CCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of (Z)-7-tert-butylsulfonyl-2,2-dimethylhept-3-ene?
The InChIKey is DOVNWJRAAZNBII-NTMALXAHSA-N. The full InChI is InChI=1S/C13H26O2S/c1-12(2,3)10-8-7-9-11-16(14,15)13(4,5)6/h8,10H,7,9,11H2,1-6H3/b10-8-.
What are the key properties of (Z)-7-tert-butylsulfonyl-2,2-dimethylhept-3-ene?
(Z)-7-tert-butylsulfonyl-2,2-dimethylhept-3-ene has a molecular weight of 246.42 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-tert-butylsulfonyl-2,2-dimethylhept-3-ene is sourced from PubChem (CID 58798577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).