2-methyl-2-methylsulfonylhept-6-en-3-ol

C9H18O3S — CID 115804610

IUPAC2-methyl-2-methylsulfonylhept-6-en-3-ol
SMILESC=CCCC(O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H18O3S/c1-5-6-7-8(10)9(2,3)13(4,11)12/h5,8,10H,1,6-7H2,2-4H3
InChIKeyFZXVMLJPBLGYPB-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.14
Rot. Bonds5

About 2-methyl-2-methylsulfonylhept-6-en-3-ol

2-methyl-2-methylsulfonylhept-6-en-3-ol (PubChem CID 115804610) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-methyl-2-methylsulfonylhept-6-en-3-ol.

Molecular Properties

Compound Name2-methyl-2-methylsulfonylhept-6-en-3-ol
PubChem CID115804610
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name2-methyl-2-methylsulfonylhept-6-en-3-ol
SMILESC=CCCC(O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H18O3S/c1-5-6-7-8(10)9(2,3)13(4,11)12/h5,8,10H,1,6-7H2,2-4H3
InChIKeyFZXVMLJPBLGYPB-UHFFFAOYSA-N
XLogP1.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
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-methyl-2-methylsulfonylhept-6-en-3-ol?
The IUPAC name of 2-methyl-2-methylsulfonylhept-6-en-3-ol (CID 115804610) is 2-methyl-2-methylsulfonylhept-6-en-3-ol.
What is the SMILES notation for 2-methyl-2-methylsulfonylhept-6-en-3-ol?
The canonical SMILES for 2-methyl-2-methylsulfonylhept-6-en-3-ol is C=CCCC(O)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 2-methyl-2-methylsulfonylhept-6-en-3-ol?
The InChIKey is FZXVMLJPBLGYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-5-6-7-8(10)9(2,3)13(4,11)12/h5,8,10H,1,6-7H2,2-4H3.
What are the key properties of 2-methyl-2-methylsulfonylhept-6-en-3-ol?
2-methyl-2-methylsulfonylhept-6-en-3-ol has a molecular weight of 206.31 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-methylsulfonylhept-6-en-3-ol is sourced from PubChem (CID 115804610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).