2-heptyl-4,4-dimethyl-1,3-oxathiane

C13H26OS — CID 18539817

IUPAC2-heptyl-4,4-dimethyl-1,3-oxathiane
SMILESCCCCCCCC1OCCC(C)(C)S1
InChIInChI=1S/C13H26OS/c1-4-5-6-7-8-9-12-14-11-10-13(2,3)15-12/h12H,4-11H2,1-3H3
InChIKeyQVBYHVKIAUKVCA-UHFFFAOYSA-N
MW230.42 g/mol
LogP4.61
Rot. Bonds6

About 2-heptyl-4,4-dimethyl-1,3-oxathiane

2-heptyl-4,4-dimethyl-1,3-oxathiane (PubChem CID 18539817) has the molecular formula C13H26OS and a molecular weight of 230.42 g/mol. Its IUPAC name is 2-heptyl-4,4-dimethyl-1,3-oxathiane.

Molecular Properties

Compound Name2-heptyl-4,4-dimethyl-1,3-oxathiane
PubChem CID18539817
Molecular FormulaC13H26OS
Molecular Weight230.42 g/mol
Exact Mass230.17
IUPAC Name2-heptyl-4,4-dimethyl-1,3-oxathiane
SMILESCCCCCCCC1OCCC(C)(C)S1
InChIInChI=1S/C13H26OS/c1-4-5-6-7-8-9-12-14-11-10-13(2,3)15-12/h12H,4-11H2,1-3H3
InChIKeyQVBYHVKIAUKVCA-UHFFFAOYSA-N
XLogP4.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-heptyl-4,4-dimethyl-1,3-oxathiane?
The IUPAC name of 2-heptyl-4,4-dimethyl-1,3-oxathiane (CID 18539817) is 2-heptyl-4,4-dimethyl-1,3-oxathiane.
What is the SMILES notation for 2-heptyl-4,4-dimethyl-1,3-oxathiane?
The canonical SMILES for 2-heptyl-4,4-dimethyl-1,3-oxathiane is CCCCCCCC1OCCC(C)(C)S1.
What is the InChIKey of 2-heptyl-4,4-dimethyl-1,3-oxathiane?
The InChIKey is QVBYHVKIAUKVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS/c1-4-5-6-7-8-9-12-14-11-10-13(2,3)15-12/h12H,4-11H2,1-3H3.
What are the key properties of 2-heptyl-4,4-dimethyl-1,3-oxathiane?
2-heptyl-4,4-dimethyl-1,3-oxathiane has a molecular weight of 230.42 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-4,4-dimethyl-1,3-oxathiane is sourced from PubChem (CID 18539817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).