dimethyl 2-(2-bromoprop-2-enyl)-2-[3-(cyclohexen-1-yl)prop-2-ynyl]propanedioate

C17H21BrO4 — CID 11394578

IUPACdimethyl 2-(2-bromoprop-2-enyl)-2-[3-(cyclohexen-1-yl)prop-2-ynyl]propanedioate
SMILESC=C(Br)CC(CC#CC1=CCCCC1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H21BrO4/c1-13(18)12-17(15(19)21-2,16(20)22-3)11-7-10-14-8-5-4-6-9-14/h8H,1,4-6,9,11-12H2,2-3H3
InChIKeyKBHRIRRIJSNQRI-UHFFFAOYSA-N
MW369.26 g/mol
LogP3.51
Rot. Bonds5

About dimethyl 2-(2-bromoprop-2-enyl)-2-[3-(cyclohexen-1-yl)prop-2-ynyl]propanedioate

dimethyl 2-(2-bromoprop-2-enyl)-2-[3-(cyclohexen-1-yl)prop-2-ynyl]propanedioate (PubChem CID 11394578) has the molecular formula C17H21BrO4 and a molecular weight of 369.26 g/mol. Its IUPAC name is dimethyl 2-(2-bromoprop-2-enyl)-2-[3-(cyclohexen-1-yl)prop-2-ynyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-bromoprop-2-enyl)-2-[3-(cyclohexen-1-yl)prop-2-ynyl]propanedioate
PubChem CID11394578
Molecular FormulaC17H21BrO4
Molecular Weight369.26 g/mol
Exact Mass368.06
IUPAC Namedimethyl 2-(2-bromoprop-2-enyl)-2-[3-(cyclohexen-1-yl)prop-2-ynyl]propanedioate
SMILESC=C(Br)CC(CC#CC1=CCCCC1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H21BrO4/c1-13(18)12-17(15(19)21-2,16(20)22-3)11-7-10-14-8-5-4-6-9-14/h8H,1,4-6,9,11-12H2,2-3H3
InChIKeyKBHRIRRIJSNQRI-UHFFFAOYSA-N
XLogP3.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-5-methoxypent-4-en-2-ynyl]propanedioate
CID 11359910
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CID 11189582
dimethyl 2-(2-methylprop-2-enyl)-2-pent-2-ynylpropanedioate
CID 11161087
dimethyl 2-(2-bromoprop-2-enyl)-2-(3,3-dimethylbutyl)propanedioate
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CID 10071282
propan-2-yl 4-(cyclohexen-1-yl)-2-oxobut-3-ynoate
CID 11310564
8-(cyclohexen-1-yl)oct-7-yn-3-one
CID 101478958
1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]cyclohexene
CID 15500113
1-O-tert-butyl 2-O,2-O-dimethyl 4-bromopent-4-ene-1,2,2-tricarboxylate
CID 11122076
1-ethynylcyclohexene;2-methylprop-2-enoic acid
CID 90218670
dimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate
CID 11196924
N-butyl-3-(cyclohexen-1-yl)prop-2-ynamide
CID 50917910

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-bromoprop-2-enyl)-2-[3-(cyclohexen-1-yl)prop-2-ynyl]propanedioate?
The IUPAC name of dimethyl 2-(2-bromoprop-2-enyl)-2-[3-(cyclohexen-1-yl)prop-2-ynyl]propanedioate (CID 11394578) is dimethyl 2-(2-bromoprop-2-enyl)-2-[3-(cyclohexen-1-yl)prop-2-ynyl]propanedioate.
What is the SMILES notation for dimethyl 2-(2-bromoprop-2-enyl)-2-[3-(cyclohexen-1-yl)prop-2-ynyl]propanedioate?
The canonical SMILES for dimethyl 2-(2-bromoprop-2-enyl)-2-[3-(cyclohexen-1-yl)prop-2-ynyl]propanedioate is C=C(Br)CC(CC#CC1=CCCCC1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-bromoprop-2-enyl)-2-[3-(cyclohexen-1-yl)prop-2-ynyl]propanedioate?
The InChIKey is KBHRIRRIJSNQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrO4/c1-13(18)12-17(15(19)21-2,16(20)22-3)11-7-10-14-8-5-4-6-9-14/h8H,1,4-6,9,11-12H2,2-3H3.
What are the key properties of dimethyl 2-(2-bromoprop-2-enyl)-2-[3-(cyclohexen-1-yl)prop-2-ynyl]propanedioate?
dimethyl 2-(2-bromoprop-2-enyl)-2-[3-(cyclohexen-1-yl)prop-2-ynyl]propanedioate has a molecular weight of 369.26 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-bromoprop-2-enyl)-2-[3-(cyclohexen-1-yl)prop-2-ynyl]propanedioate is sourced from PubChem (CID 11394578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).