dimethyl 2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate

C18H24O4 — CID 135071651

IUPACdimethyl 2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C(=O)OC)(C(=O)OC)C1C[C@H](C(=C)C)CC=C1C
InChIInChI=1S/C18H24O4/c1-7-10-18(16(19)21-5,17(20)22-6)15-11-14(12(2)3)9-8-13(15)4/h1,8,14-15H,2,9-11H2,3-6H3/t14-,15?/m1/s1
InChIKeyISNSLMWLBRUIMD-GICMACPYSA-N
MW304.39 g/mol
LogP2.89
Rot. Bonds5

About dimethyl 2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate

dimethyl 2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate (PubChem CID 135071651) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is dimethyl 2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate
PubChem CID135071651
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namedimethyl 2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C(=O)OC)(C(=O)OC)C1C[C@H](C(=C)C)CC=C1C
InChIInChI=1S/C18H24O4/c1-7-10-18(16(19)21-5,17(20)22-6)15-11-14(12(2)3)9-8-13(15)4/h1,8,14-15H,2,9-11H2,3-6H3/t14-,15?/m1/s1
InChIKeyISNSLMWLBRUIMD-GICMACPYSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-2-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl)propanenitrile
CID 140603206
dimethyl 2-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]propanedioate
CID 11821550
2-methyl-1-(4-methylphenyl)-2-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]propan-1-one
CID 23659548
ethyl (5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carboxylate
CID 102015354
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2,2-dimethylbutanoate
CID 126578927
(4R)-6-(2-isocyanopropan-2-yl)-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 123301417
ethyl [(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] carbonate
CID 135315960
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylprop-2-enoate
CID 118478440
(4S,6R)-6-ethenoxy-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 14889719
(4S,6R)-6-chloro-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 11789656
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] nitrite
CID 169007971
[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] prop-2-enoate
CID 118478416

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate (CID 135071651) is dimethyl 2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate is C#CCC(C(=O)OC)(C(=O)OC)C1C[C@H](C(=C)C)CC=C1C.
What is the InChIKey of dimethyl 2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate?
The InChIKey is ISNSLMWLBRUIMD-GICMACPYSA-N. The full InChI is InChI=1S/C18H24O4/c1-7-10-18(16(19)21-5,17(20)22-6)15-11-14(12(2)3)9-8-13(15)4/h1,8,14-15H,2,9-11H2,3-6H3/t14-,15?/m1/s1.
What are the key properties of dimethyl 2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate?
dimethyl 2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate has a molecular weight of 304.39 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 135071651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).