4,4-dimethoxycycloheptene

C9H16O2 — CID 3085894

IUPAC4,4-dimethoxycycloheptene
SMILESCOC1(OC)CC=CCCC1
InChIInChI=1S/C9H16O2/c1-10-9(11-2)7-5-3-4-6-8-9/h3,5H,4,6-8H2,1-2H3
InChIKeyHENLVMSJPQNNOB-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.11
Rot. Bonds2

About 4,4-dimethoxycycloheptene

4,4-dimethoxycycloheptene (PubChem CID 3085894) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4,4-dimethoxycycloheptene.

Molecular Properties

Compound Name4,4-dimethoxycycloheptene
PubChem CID3085894
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4,4-dimethoxycycloheptene
SMILESCOC1(OC)CC=CCCC1
InChIInChI=1S/C9H16O2/c1-10-9(11-2)7-5-3-4-6-8-9/h3,5H,4,6-8H2,1-2H3
InChIKeyHENLVMSJPQNNOB-UHFFFAOYSA-N
XLogP2.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxycycloheptene?
The IUPAC name of 4,4-dimethoxycycloheptene (CID 3085894) is 4,4-dimethoxycycloheptene.
What is the SMILES notation for 4,4-dimethoxycycloheptene?
The canonical SMILES for 4,4-dimethoxycycloheptene is COC1(OC)CC=CCCC1.
What is the InChIKey of 4,4-dimethoxycycloheptene?
The InChIKey is HENLVMSJPQNNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-10-9(11-2)7-5-3-4-6-8-9/h3,5H,4,6-8H2,1-2H3.
What are the key properties of 4,4-dimethoxycycloheptene?
4,4-dimethoxycycloheptene has a molecular weight of 156.22 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxycycloheptene is sourced from PubChem (CID 3085894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).