2,4-dimethyl-5-methylideneoxepane

C9H16O — CID 58964109

IUPAC2,4-dimethyl-5-methylideneoxepane
SMILESC=C1CCOC(C)CC1C
InChIInChI=1S/C9H16O/c1-7-4-5-10-9(3)6-8(7)2/h8-9H,1,4-6H2,2-3H3
InChIKeyQVDBABAPYKONBS-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.38
Rot. Bonds

About 2,4-dimethyl-5-methylideneoxepane

2,4-dimethyl-5-methylideneoxepane (PubChem CID 58964109) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 2,4-dimethyl-5-methylideneoxepane.

Molecular Properties

Compound Name2,4-dimethyl-5-methylideneoxepane
PubChem CID58964109
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name2,4-dimethyl-5-methylideneoxepane
SMILESC=C1CCOC(C)CC1C
InChIInChI=1S/C9H16O/c1-7-4-5-10-9(3)6-8(7)2/h8-9H,1,4-6H2,2-3H3
InChIKeyQVDBABAPYKONBS-UHFFFAOYSA-N
XLogP2.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tetrahydro-4-methylene-2-(2-methylpropyl)-2H-pyran
CID 108399
4-Methylidene-2-propan-2-yloxane
CID 12283091
4-Methyl-2-(2-methylprop-2-enyl)oxane
CID 13894254
W66K9Csq4Z
CID 92278448
2-Cyclohexyl-4-methylideneoxepane
CID 101903589
4-Methylidene-2-(2-methylpropyl)oxepane
CID 101903590
4-Methylidene-2-nonyloxepane
CID 101903594
(2R,3S)-3-ethenyl-2-propyloxolane
CID 134995923
5-methylidene-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b]oxepine
CID 135062168
(2R,4S)-4-methyl-2-(2-methylprop-2-enyl)oxane
CID 102095301
(2S,4S)-4-methyl-2-(2-methylprop-2-enyl)oxane
CID 102095302
2,6-Dimethyl-3-prop-1-en-2-yloxane
CID 3833578

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-methylideneoxepane?
The IUPAC name of 2,4-dimethyl-5-methylideneoxepane (CID 58964109) is 2,4-dimethyl-5-methylideneoxepane.
What is the SMILES notation for 2,4-dimethyl-5-methylideneoxepane?
The canonical SMILES for 2,4-dimethyl-5-methylideneoxepane is C=C1CCOC(C)CC1C.
What is the InChIKey of 2,4-dimethyl-5-methylideneoxepane?
The InChIKey is QVDBABAPYKONBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-7-4-5-10-9(3)6-8(7)2/h8-9H,1,4-6H2,2-3H3.
What are the key properties of 2,4-dimethyl-5-methylideneoxepane?
2,4-dimethyl-5-methylideneoxepane has a molecular weight of 140.23 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-methylideneoxepane is sourced from PubChem (CID 58964109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).