methane;1-(methoxymethoxy)hexane;oxepan-2-one

C16H36O4 — CID 158905671

IUPACmethane;1-(methoxymethoxy)hexane;oxepan-2-one
SMILESC.C.CCCCCCOCOC.O=C1CCCCCO1
InChIInChI=1S/C8H18O2.C6H10O2.2CH4/c1-3-4-5-6-7-10-8-9-2;7-6-4-2-1-3-5-8-6;;/h3-8H2,1-2H3;1-5H2;2*1H4
InChIKeyJFZZKJTWNKFQRL-UHFFFAOYSA-N
MW292.46 g/mol
LogP4.56
Rot. Bonds7

About methane;1-(methoxymethoxy)hexane;oxepan-2-one

methane;1-(methoxymethoxy)hexane;oxepan-2-one (PubChem CID 158905671) has the molecular formula C16H36O4 and a molecular weight of 292.46 g/mol. Its IUPAC name is methane;1-(methoxymethoxy)hexane;oxepan-2-one.

Molecular Properties

Compound Namemethane;1-(methoxymethoxy)hexane;oxepan-2-one
PubChem CID158905671
Molecular FormulaC16H36O4
Molecular Weight292.46 g/mol
Exact Mass292.26
IUPAC Namemethane;1-(methoxymethoxy)hexane;oxepan-2-one
SMILESC.C.CCCCCCOCOC.O=C1CCCCCO1
InChIInChI=1S/C8H18O2.C6H10O2.2CH4/c1-3-4-5-6-7-10-8-9-2;7-6-4-2-1-3-5-8-6;;/h3-8H2,1-2H3;1-5H2;2*1H4
InChIKeyJFZZKJTWNKFQRL-UHFFFAOYSA-N
XLogP4.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

oxepan-2-one;1-undecoxyundecane
CID 174792419
(13E)-13-heptoxyimino-oxacyclohexadecan-2-one
CID 24756670
1,6-dioxacyclotridecane-7,13-dione
CID 70450916
1,11-dioxacycloicosane-2,12-dione
CID 15642894
1,8-dioxacyclopentadecane-2,7-dione
CID 172688052
butane-1,1,1-triol;oxepan-2-one
CID 174756050
4-henicosyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione
CID 101326459
4-nonadecyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione
CID 101326457
4-pentadecyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione
CID 101326453
formonitrile;oxepan-2-one
CID 174857419
1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione
CID 175398471
N,N-dimethylpropan-1-amine;dodecanamide;oxepan-2-one
CID 174892658

Frequently Asked Questions

What is the IUPAC name of methane;1-(methoxymethoxy)hexane;oxepan-2-one?
The IUPAC name of methane;1-(methoxymethoxy)hexane;oxepan-2-one (CID 158905671) is methane;1-(methoxymethoxy)hexane;oxepan-2-one.
What is the SMILES notation for methane;1-(methoxymethoxy)hexane;oxepan-2-one?
The canonical SMILES for methane;1-(methoxymethoxy)hexane;oxepan-2-one is C.C.CCCCCCOCOC.O=C1CCCCCO1.
What is the InChIKey of methane;1-(methoxymethoxy)hexane;oxepan-2-one?
The InChIKey is JFZZKJTWNKFQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.C6H10O2.2CH4/c1-3-4-5-6-7-10-8-9-2;7-6-4-2-1-3-5-8-6;;/h3-8H2,1-2H3;1-5H2;2*1H4.
What are the key properties of methane;1-(methoxymethoxy)hexane;oxepan-2-one?
methane;1-(methoxymethoxy)hexane;oxepan-2-one has a molecular weight of 292.46 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-(methoxymethoxy)hexane;oxepan-2-one is sourced from PubChem (CID 158905671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).