(2-bromocyclohexen-1-yl)methyl 7-(2-bromocyclohexen-1-yl)-6-methyl-5-oxoheptanoate

C21H30Br2O3 — CID 10005784

IUPAC(2-bromocyclohexen-1-yl)methyl 7-(2-bromocyclohexen-1-yl)-6-methyl-5-oxoheptanoate
SMILESCC(CC1=C(Br)CCCC1)C(=O)CCCC(=O)OCC1=C(Br)CCCC1
InChIInChI=1S/C21H30Br2O3/c1-15(13-16-7-2-4-9-18(16)22)20(24)11-6-12-21(25)26-14-17-8-3-5-10-19(17)23/h15H,2-14H2,1H3
InChIKeyADTQINOTFFPVPB-UHFFFAOYSA-N
MW490.28 g/mol
LogP6.74
Rot. Bonds9

About (2-bromocyclohexen-1-yl)methyl 7-(2-bromocyclohexen-1-yl)-6-methyl-5-oxoheptanoate

(2-bromocyclohexen-1-yl)methyl 7-(2-bromocyclohexen-1-yl)-6-methyl-5-oxoheptanoate (PubChem CID 10005784) has the molecular formula C21H30Br2O3 and a molecular weight of 490.28 g/mol. Its IUPAC name is (2-bromocyclohexen-1-yl)methyl 7-(2-bromocyclohexen-1-yl)-6-methyl-5-oxoheptanoate.

Molecular Properties

Compound Name(2-bromocyclohexen-1-yl)methyl 7-(2-bromocyclohexen-1-yl)-6-methyl-5-oxoheptanoate
PubChem CID10005784
Molecular FormulaC21H30Br2O3
Molecular Weight490.28 g/mol
Exact Mass488.06
IUPAC Name(2-bromocyclohexen-1-yl)methyl 7-(2-bromocyclohexen-1-yl)-6-methyl-5-oxoheptanoate
SMILESCC(CC1=C(Br)CCCC1)C(=O)CCCC(=O)OCC1=C(Br)CCCC1
InChIInChI=1S/C21H30Br2O3/c1-15(13-16-7-2-4-9-18(16)22)20(24)11-6-12-21(25)26-14-17-8-3-5-10-19(17)23/h15H,2-14H2,1H3
InChIKeyADTQINOTFFPVPB-UHFFFAOYSA-N
XLogP6.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.28
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (Z)-3-bromo-2-(3-cyclohexyl-3-oxopropyl)oct-2-enoate
CID 57338836
Ethyl 3-ethyl-2-methyl-4-oxocyclohexene-1-carboxylate
CID 139597221
Ethyl 2-methyl-4-oxo-6-propylcyclohexene-1-carboxylate
CID 9815947

Frequently Asked Questions

What is the IUPAC name of (2-bromocyclohexen-1-yl)methyl 7-(2-bromocyclohexen-1-yl)-6-methyl-5-oxoheptanoate?
The IUPAC name of (2-bromocyclohexen-1-yl)methyl 7-(2-bromocyclohexen-1-yl)-6-methyl-5-oxoheptanoate (CID 10005784) is (2-bromocyclohexen-1-yl)methyl 7-(2-bromocyclohexen-1-yl)-6-methyl-5-oxoheptanoate.
What is the SMILES notation for (2-bromocyclohexen-1-yl)methyl 7-(2-bromocyclohexen-1-yl)-6-methyl-5-oxoheptanoate?
The canonical SMILES for (2-bromocyclohexen-1-yl)methyl 7-(2-bromocyclohexen-1-yl)-6-methyl-5-oxoheptanoate is CC(CC1=C(Br)CCCC1)C(=O)CCCC(=O)OCC1=C(Br)CCCC1.
What is the InChIKey of (2-bromocyclohexen-1-yl)methyl 7-(2-bromocyclohexen-1-yl)-6-methyl-5-oxoheptanoate?
The InChIKey is ADTQINOTFFPVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30Br2O3/c1-15(13-16-7-2-4-9-18(16)22)20(24)11-6-12-21(25)26-14-17-8-3-5-10-19(17)23/h15H,2-14H2,1H3.
What are the key properties of (2-bromocyclohexen-1-yl)methyl 7-(2-bromocyclohexen-1-yl)-6-methyl-5-oxoheptanoate?
(2-bromocyclohexen-1-yl)methyl 7-(2-bromocyclohexen-1-yl)-6-methyl-5-oxoheptanoate has a molecular weight of 490.28 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromocyclohexen-1-yl)methyl 7-(2-bromocyclohexen-1-yl)-6-methyl-5-oxoheptanoate is sourced from PubChem (CID 10005784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).