(E)-6-bromo-1-[5-[1-(methoxymethoxy)prop-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one

C20H31BrO3 — CID 10787085

IUPAC(E)-6-bromo-1-[5-[1-(methoxymethoxy)prop-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one
SMILESC=CC(OCOC)C1CCC(C)=C(C(=O)/C=C/CCCBr)C1(C)C
InChIInChI=1S/C20H31BrO3/c1-6-18(24-14-23-5)16-12-11-15(2)19(20(16,3)4)17(22)10-8-7-9-13-21/h6,8,10,16,18H,1,7,9,11-14H2,2-5H3/b10-8+
InChIKeyQTYHQFUNYCPPED-CSKARUKUSA-N
MW399.37 g/mol
LogP5.21
Rot. Bonds10

About (E)-6-bromo-1-[5-[1-(methoxymethoxy)prop-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one

(E)-6-bromo-1-[5-[1-(methoxymethoxy)prop-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one (PubChem CID 10787085) has the molecular formula C20H31BrO3 and a molecular weight of 399.37 g/mol. Its IUPAC name is (E)-6-bromo-1-[5-[1-(methoxymethoxy)prop-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one.

Molecular Properties

Compound Name(E)-6-bromo-1-[5-[1-(methoxymethoxy)prop-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one
PubChem CID10787085
Molecular FormulaC20H31BrO3
Molecular Weight399.37 g/mol
Exact Mass398.15
IUPAC Name(E)-6-bromo-1-[5-[1-(methoxymethoxy)prop-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one
SMILESC=CC(OCOC)C1CCC(C)=C(C(=O)/C=C/CCCBr)C1(C)C
InChIInChI=1S/C20H31BrO3/c1-6-18(24-14-23-5)16-12-11-15(2)19(20(16,3)4)17(22)10-8-7-9-13-21/h6,8,10,16,18H,1,7,9,11-14H2,2-5H3/b10-8+
InChIKeyQTYHQFUNYCPPED-CSKARUKUSA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.37
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-bromo-1-[5-[1-(methoxymethoxy)prop-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one?
The IUPAC name of (E)-6-bromo-1-[5-[1-(methoxymethoxy)prop-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one (CID 10787085) is (E)-6-bromo-1-[5-[1-(methoxymethoxy)prop-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one.
What is the SMILES notation for (E)-6-bromo-1-[5-[1-(methoxymethoxy)prop-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one?
The canonical SMILES for (E)-6-bromo-1-[5-[1-(methoxymethoxy)prop-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one is C=CC(OCOC)C1CCC(C)=C(C(=O)/C=C/CCCBr)C1(C)C.
What is the InChIKey of (E)-6-bromo-1-[5-[1-(methoxymethoxy)prop-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one?
The InChIKey is QTYHQFUNYCPPED-CSKARUKUSA-N. The full InChI is InChI=1S/C20H31BrO3/c1-6-18(24-14-23-5)16-12-11-15(2)19(20(16,3)4)17(22)10-8-7-9-13-21/h6,8,10,16,18H,1,7,9,11-14H2,2-5H3/b10-8+.
What are the key properties of (E)-6-bromo-1-[5-[1-(methoxymethoxy)prop-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one?
(E)-6-bromo-1-[5-[1-(methoxymethoxy)prop-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one has a molecular weight of 399.37 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-bromo-1-[5-[1-(methoxymethoxy)prop-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one is sourced from PubChem (CID 10787085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).