2-(6-ethoxy-5,5-dimethylhept-6-enyl)-2-(5-ethyl-5-methyl-6-methylidenenonyl)-1,3-dithiane

C28H52OS2 — CID 143079783

IUPAC2-(6-ethoxy-5,5-dimethylhept-6-enyl)-2-(5-ethyl-5-methyl-6-methylidenenonyl)-1,3-dithiane
SMILESC=C(OCC)C(C)(C)CCCCC1(CCCCC(C)(CC)C(=C)CCC)SCCCS1
InChIInChI=1S/C28H52OS2/c1-9-17-24(4)27(8,10-2)19-13-15-21-28(30-22-16-23-31-28)20-14-12-18-26(6,7)25(5)29-11-3/h4-5,9-23H2,1-3,6-8H3
InChIKeyRTFWNNDFNSTWEP-UHFFFAOYSA-N
MW468.86 g/mol
LogP10.02
Rot. Bonds17

About 2-(6-ethoxy-5,5-dimethylhept-6-enyl)-2-(5-ethyl-5-methyl-6-methylidenenonyl)-1,3-dithiane

2-(6-ethoxy-5,5-dimethylhept-6-enyl)-2-(5-ethyl-5-methyl-6-methylidenenonyl)-1,3-dithiane (PubChem CID 143079783) has the molecular formula C28H52OS2 and a molecular weight of 468.86 g/mol. Its IUPAC name is 2-(6-ethoxy-5,5-dimethylhept-6-enyl)-2-(5-ethyl-5-methyl-6-methylidenenonyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(6-ethoxy-5,5-dimethylhept-6-enyl)-2-(5-ethyl-5-methyl-6-methylidenenonyl)-1,3-dithiane
PubChem CID143079783
Molecular FormulaC28H52OS2
Molecular Weight468.86 g/mol
Exact Mass468.35
IUPAC Name2-(6-ethoxy-5,5-dimethylhept-6-enyl)-2-(5-ethyl-5-methyl-6-methylidenenonyl)-1,3-dithiane
SMILESC=C(OCC)C(C)(C)CCCCC1(CCCCC(C)(CC)C(=C)CCC)SCCCS1
InChIInChI=1S/C28H52OS2/c1-9-17-24(4)27(8,10-2)19-13-15-21-28(30-22-16-23-31-28)20-14-12-18-26(6,7)25(5)29-11-3/h4-5,9-23H2,1-3,6-8H3
InChIKeyRTFWNNDFNSTWEP-UHFFFAOYSA-N
XLogP10.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.86
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 2-(6-ethoxy-5,5-dimethylhept-6-enyl)-2-(5-ethyl-5-methyl-6-methylidenenonyl)-1,3-dithiane?
The IUPAC name of 2-(6-ethoxy-5,5-dimethylhept-6-enyl)-2-(5-ethyl-5-methyl-6-methylidenenonyl)-1,3-dithiane (CID 143079783) is 2-(6-ethoxy-5,5-dimethylhept-6-enyl)-2-(5-ethyl-5-methyl-6-methylidenenonyl)-1,3-dithiane.
What is the SMILES notation for 2-(6-ethoxy-5,5-dimethylhept-6-enyl)-2-(5-ethyl-5-methyl-6-methylidenenonyl)-1,3-dithiane?
The canonical SMILES for 2-(6-ethoxy-5,5-dimethylhept-6-enyl)-2-(5-ethyl-5-methyl-6-methylidenenonyl)-1,3-dithiane is C=C(OCC)C(C)(C)CCCCC1(CCCCC(C)(CC)C(=C)CCC)SCCCS1.
What is the InChIKey of 2-(6-ethoxy-5,5-dimethylhept-6-enyl)-2-(5-ethyl-5-methyl-6-methylidenenonyl)-1,3-dithiane?
The InChIKey is RTFWNNDFNSTWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52OS2/c1-9-17-24(4)27(8,10-2)19-13-15-21-28(30-22-16-23-31-28)20-14-12-18-26(6,7)25(5)29-11-3/h4-5,9-23H2,1-3,6-8H3.
What are the key properties of 2-(6-ethoxy-5,5-dimethylhept-6-enyl)-2-(5-ethyl-5-methyl-6-methylidenenonyl)-1,3-dithiane?
2-(6-ethoxy-5,5-dimethylhept-6-enyl)-2-(5-ethyl-5-methyl-6-methylidenenonyl)-1,3-dithiane has a molecular weight of 468.86 g/mol, XLogP of 10.02, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethoxy-5,5-dimethylhept-6-enyl)-2-(5-ethyl-5-methyl-6-methylidenenonyl)-1,3-dithiane is sourced from PubChem (CID 143079783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).