(E)-6-bromo-1-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one

C18H27BrO3 — CID 10619202

IUPAC(E)-6-bromo-1-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one
SMILESCC1=C(C(=O)/C=C/CCCBr)C(C)(C)C(C2OCCO2)CC1
InChIInChI=1S/C18H27BrO3/c1-13-8-9-14(17-21-11-12-22-17)18(2,3)16(13)15(20)7-5-4-6-10-19/h5,7,14,17H,4,6,8-12H2,1-3H3/b7-5+
InChIKeyGUKZRXHDOPIDDD-FNORWQNLSA-N
MW371.32 g/mol
LogP4.41
Rot. Bonds6

About (E)-6-bromo-1-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one

(E)-6-bromo-1-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one (PubChem CID 10619202) has the molecular formula C18H27BrO3 and a molecular weight of 371.32 g/mol. Its IUPAC name is (E)-6-bromo-1-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one.

Molecular Properties

Compound Name(E)-6-bromo-1-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one
PubChem CID10619202
Molecular FormulaC18H27BrO3
Molecular Weight371.32 g/mol
Exact Mass370.11
IUPAC Name(E)-6-bromo-1-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one
SMILESCC1=C(C(=O)/C=C/CCCBr)C(C)(C)C(C2OCCO2)CC1
InChIInChI=1S/C18H27BrO3/c1-13-8-9-14(17-21-11-12-22-17)18(2,3)16(13)15(20)7-5-4-6-10-19/h5,7,14,17H,4,6,8-12H2,1-3H3/b7-5+
InChIKeyGUKZRXHDOPIDDD-FNORWQNLSA-N
XLogP4.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 54.41
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-6-bromo-1-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-6-bromo-1-[5-[1-(methoxymethoxy)prop-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one
CID 10787085
6-[2-(1,3-Dioxolan-2-yl)ethyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 16084267
(4aR,8R,8aR)-8-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,7-trimethyl-4a,5,8,8a-tetrahydronaphthalen-1-one
CID 21728222
(4aR,8R,8aS)-8-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,7-trimethyl-4a,5,8,8a-tetrahydronaphthalen-1-one
CID 21763113
(4aR,8R,8aS)-4,4,7-trimethyl-8-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4a,5,8,8a-tetrahydronaphthalen-1-one
CID 21763114
(4aR,8R,8aR)-4,4,7-trimethyl-8-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4a,5,8,8a-tetrahydronaphthalen-1-one
CID 21763123
(4aR,8S,8aS)-8-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,7-trimethyl-4a,5,8,8a-tetrahydronaphthalen-1-one
CID 21763131
(4aR,8S,8aS)-4,4,7-trimethyl-8-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4a,5,8,8a-tetrahydronaphthalen-1-one
CID 21763132
1-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]propan-2-one
CID 102516921

Frequently Asked Questions

What is the IUPAC name of (E)-6-bromo-1-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one?
The IUPAC name of (E)-6-bromo-1-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one (CID 10619202) is (E)-6-bromo-1-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one.
What is the SMILES notation for (E)-6-bromo-1-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one?
The canonical SMILES for (E)-6-bromo-1-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one is CC1=C(C(=O)/C=C/CCCBr)C(C)(C)C(C2OCCO2)CC1.
What is the InChIKey of (E)-6-bromo-1-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one?
The InChIKey is GUKZRXHDOPIDDD-FNORWQNLSA-N. The full InChI is InChI=1S/C18H27BrO3/c1-13-8-9-14(17-21-11-12-22-17)18(2,3)16(13)15(20)7-5-4-6-10-19/h5,7,14,17H,4,6,8-12H2,1-3H3/b7-5+.
What are the key properties of (E)-6-bromo-1-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one?
(E)-6-bromo-1-[5-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one has a molecular weight of 371.32 g/mol, XLogP of 4.41, 6 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-(1,3-dioxolan-2-yl)-2,6,6-trimethylcyclohexen-1-yl]hex-2-en-1-one is sourced from PubChem (CID 10619202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).