1-[1-(4-tert-butylcyclohexen-1-yl)ethenyl]azepan-2-one

C18H29NO — CID 11780770

IUPAC1-[1-(4-tert-butylcyclohexen-1-yl)ethenyl]azepan-2-one
SMILESC=C(C1=CCC(C(C)(C)C)CC1)N1CCCCCC1=O
InChIInChI=1S/C18H29NO/c1-14(19-13-7-5-6-8-17(19)20)15-9-11-16(12-10-15)18(2,3)4/h9,16H,1,5-8,10-13H2,2-4H3
InChIKeyZIPJQTVPZYVUJT-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.68
Rot. Bonds2

About 1-[1-(4-tert-butylcyclohexen-1-yl)ethenyl]azepan-2-one

1-[1-(4-tert-butylcyclohexen-1-yl)ethenyl]azepan-2-one (PubChem CID 11780770) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 1-[1-(4-tert-butylcyclohexen-1-yl)ethenyl]azepan-2-one.

Molecular Properties

Compound Name1-[1-(4-tert-butylcyclohexen-1-yl)ethenyl]azepan-2-one
PubChem CID11780770
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name1-[1-(4-tert-butylcyclohexen-1-yl)ethenyl]azepan-2-one
SMILESC=C(C1=CCC(C(C)(C)C)CC1)N1CCCCCC1=O
InChIInChI=1S/C18H29NO/c1-14(19-13-7-5-6-8-17(19)20)15-9-11-16(12-10-15)18(2,3)4/h9,16H,1,5-8,10-13H2,2-4H3
InChIKeyZIPJQTVPZYVUJT-UHFFFAOYSA-N
XLogP4.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-tert-butylcyclohexen-1-yl)ethenyl]azepan-2-one?
The IUPAC name of 1-[1-(4-tert-butylcyclohexen-1-yl)ethenyl]azepan-2-one (CID 11780770) is 1-[1-(4-tert-butylcyclohexen-1-yl)ethenyl]azepan-2-one.
What is the SMILES notation for 1-[1-(4-tert-butylcyclohexen-1-yl)ethenyl]azepan-2-one?
The canonical SMILES for 1-[1-(4-tert-butylcyclohexen-1-yl)ethenyl]azepan-2-one is C=C(C1=CCC(C(C)(C)C)CC1)N1CCCCCC1=O.
What is the InChIKey of 1-[1-(4-tert-butylcyclohexen-1-yl)ethenyl]azepan-2-one?
The InChIKey is ZIPJQTVPZYVUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-14(19-13-7-5-6-8-17(19)20)15-9-11-16(12-10-15)18(2,3)4/h9,16H,1,5-8,10-13H2,2-4H3.
What are the key properties of 1-[1-(4-tert-butylcyclohexen-1-yl)ethenyl]azepan-2-one?
1-[1-(4-tert-butylcyclohexen-1-yl)ethenyl]azepan-2-one has a molecular weight of 275.44 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-tert-butylcyclohexen-1-yl)ethenyl]azepan-2-one is sourced from PubChem (CID 11780770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).