4,7-dimethyl-2-pentyl-4,7-dihydro-1,3-dioxepine

C12H22O2 — CID 70382331

IUPAC4,7-dimethyl-2-pentyl-4,7-dihydro-1,3-dioxepine
SMILESCCCCCC1OC(C)C=CC(C)O1
InChIInChI=1S/C12H22O2/c1-4-5-6-7-12-13-10(2)8-9-11(3)14-12/h8-12H,4-7H2,1-3H3
InChIKeyRCKOBYOBHFCMOQ-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.27
Rot. Bonds4

About 4,7-dimethyl-2-pentyl-4,7-dihydro-1,3-dioxepine

4,7-dimethyl-2-pentyl-4,7-dihydro-1,3-dioxepine (PubChem CID 70382331) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 4,7-dimethyl-2-pentyl-4,7-dihydro-1,3-dioxepine.

Molecular Properties

Compound Name4,7-dimethyl-2-pentyl-4,7-dihydro-1,3-dioxepine
PubChem CID70382331
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name4,7-dimethyl-2-pentyl-4,7-dihydro-1,3-dioxepine
SMILESCCCCCC1OC(C)C=CC(C)O1
InChIInChI=1S/C12H22O2/c1-4-5-6-7-12-13-10(2)8-9-11(3)14-12/h8-12H,4-7H2,1-3H3
InChIKeyRCKOBYOBHFCMOQ-UHFFFAOYSA-N
XLogP3.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.27
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 4,7-dimethyl-2-pentyl-4,7-dihydro-1,3-dioxepine?
The IUPAC name of 4,7-dimethyl-2-pentyl-4,7-dihydro-1,3-dioxepine (CID 70382331) is 4,7-dimethyl-2-pentyl-4,7-dihydro-1,3-dioxepine.
What is the SMILES notation for 4,7-dimethyl-2-pentyl-4,7-dihydro-1,3-dioxepine?
The canonical SMILES for 4,7-dimethyl-2-pentyl-4,7-dihydro-1,3-dioxepine is CCCCCC1OC(C)C=CC(C)O1.
What is the InChIKey of 4,7-dimethyl-2-pentyl-4,7-dihydro-1,3-dioxepine?
The InChIKey is RCKOBYOBHFCMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-5-6-7-12-13-10(2)8-9-11(3)14-12/h8-12H,4-7H2,1-3H3.
What are the key properties of 4,7-dimethyl-2-pentyl-4,7-dihydro-1,3-dioxepine?
4,7-dimethyl-2-pentyl-4,7-dihydro-1,3-dioxepine has a molecular weight of 198.31 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-2-pentyl-4,7-dihydro-1,3-dioxepine is sourced from PubChem (CID 70382331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).