ethane;oxepan-2-one;tricyclo[4.2.1.03,7]nonane

C19H36O2 — CID 161099136

IUPACethane;oxepan-2-one;tricyclo[4.2.1.03,7]nonane
SMILESC1CC2CC3CC1C2C3.CC.CC.O=C1CCCCCO1
InChIInChI=1S/C9H14.C6H10O2.2C2H6/c1-2-8-4-6-3-7(1)9(8)5-6;7-6-4-2-1-3-5-8-6;2*1-2/h6-9H,1-5H2;1-5H2;2*1-2H3
InChIKeyUIESHWQFFVRNMN-UHFFFAOYSA-N
MW296.49 g/mol
LogP5.60
Rot. Bonds

About ethane;oxepan-2-one;tricyclo[4.2.1.03,7]nonane

ethane;oxepan-2-one;tricyclo[4.2.1.03,7]nonane (PubChem CID 161099136) has the molecular formula C19H36O2 and a molecular weight of 296.49 g/mol. Its IUPAC name is ethane;oxepan-2-one;tricyclo[4.2.1.03,7]nonane.

Molecular Properties

Compound Nameethane;oxepan-2-one;tricyclo[4.2.1.03,7]nonane
PubChem CID161099136
Molecular FormulaC19H36O2
Molecular Weight296.49 g/mol
Exact Mass296.27
IUPAC Nameethane;oxepan-2-one;tricyclo[4.2.1.03,7]nonane
SMILESC1CC2CC3CC1C2C3.CC.CC.O=C1CCCCCO1
InChIInChI=1S/C9H14.C6H10O2.2C2H6/c1-2-8-4-6-3-7(1)9(8)5-6;7-6-4-2-1-3-5-8-6;2*1-2/h6-9H,1-5H2;1-5H2;2*1-2H3
InChIKeyUIESHWQFFVRNMN-UHFFFAOYSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.49
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 70450916
1,11-dioxacycloicosane-2,12-dione
CID 15642894
1,8-dioxacyclopentadecane-2,7-dione
CID 172688052
1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione
CID 175398471
1,8,17-trioxacyclopentacosane-2,7-dione
CID 150130718
formonitrile;oxepan-2-one
CID 174857419
11,25,39-trimethyl-1,15,29-trioxacyclodotetracontane-2,16,30-trione
CID 18738133
6-methyloxan-2-one;oxepan-2-one
CID 167589650
9-methyl-1,8-dioxacyclohexadecane-2,7-dione
CID 67348621
1,4,15,18-tetraoxacyclooctacosane-5,14,19,28-tetrone
CID 12581605
1,6-dioxacyclohexacosane-2,5-dione
CID 121270960
1,6-dioxacyclohexadecane-2,5-dione
CID 22483454

Frequently Asked Questions

What is the IUPAC name of ethane;oxepan-2-one;tricyclo[4.2.1.03,7]nonane?
The IUPAC name of ethane;oxepan-2-one;tricyclo[4.2.1.03,7]nonane (CID 161099136) is ethane;oxepan-2-one;tricyclo[4.2.1.03,7]nonane.
What is the SMILES notation for ethane;oxepan-2-one;tricyclo[4.2.1.03,7]nonane?
The canonical SMILES for ethane;oxepan-2-one;tricyclo[4.2.1.03,7]nonane is C1CC2CC3CC1C2C3.CC.CC.O=C1CCCCCO1.
What is the InChIKey of ethane;oxepan-2-one;tricyclo[4.2.1.03,7]nonane?
The InChIKey is UIESHWQFFVRNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14.C6H10O2.2C2H6/c1-2-8-4-6-3-7(1)9(8)5-6;7-6-4-2-1-3-5-8-6;2*1-2/h6-9H,1-5H2;1-5H2;2*1-2H3.
What are the key properties of ethane;oxepan-2-one;tricyclo[4.2.1.03,7]nonane?
ethane;oxepan-2-one;tricyclo[4.2.1.03,7]nonane has a molecular weight of 296.49 g/mol, XLogP of 5.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;oxepan-2-one;tricyclo[4.2.1.03,7]nonane is sourced from PubChem (CID 161099136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).