dimethyl 2-[(E)-3-[(1R,2S)-2-(acetyloxymethyl)cyclopropyl]prop-2-enyl]-2-but-2-ynylpropanedioate

C18H24O6 — CID 101056030

IUPACdimethyl 2-[(E)-3-[(1R,2S)-2-(acetyloxymethyl)cyclopropyl]prop-2-enyl]-2-but-2-ynylpropanedioate
SMILESCC#CCC(C/C=C/[C@H]1C[C@@H]1COC(C)=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H24O6/c1-5-6-9-18(16(20)22-3,17(21)23-4)10-7-8-14-11-15(14)12-24-13(2)19/h7-8,14-15H,9-12H2,1-4H3/b8-7+/t14-,15+/m0/s1
InChIKeyFAQKLBJBVOKGLW-MHKRFPNSSA-N
MW336.38 g/mol
LogP1.88
Rot. Bonds8

About dimethyl 2-[(E)-3-[(1R,2S)-2-(acetyloxymethyl)cyclopropyl]prop-2-enyl]-2-but-2-ynylpropanedioate

dimethyl 2-[(E)-3-[(1R,2S)-2-(acetyloxymethyl)cyclopropyl]prop-2-enyl]-2-but-2-ynylpropanedioate (PubChem CID 101056030) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-[(1R,2S)-2-(acetyloxymethyl)cyclopropyl]prop-2-enyl]-2-but-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-[(1R,2S)-2-(acetyloxymethyl)cyclopropyl]prop-2-enyl]-2-but-2-ynylpropanedioate
PubChem CID101056030
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Namedimethyl 2-[(E)-3-[(1R,2S)-2-(acetyloxymethyl)cyclopropyl]prop-2-enyl]-2-but-2-ynylpropanedioate
SMILESCC#CCC(C/C=C/[C@H]1C[C@@H]1COC(C)=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H24O6/c1-5-6-9-18(16(20)22-3,17(21)23-4)10-7-8-14-11-15(14)12-24-13(2)19/h7-8,14-15H,9-12H2,1-4H3/b8-7+/t14-,15+/m0/s1
InChIKeyFAQKLBJBVOKGLW-MHKRFPNSSA-N
XLogP1.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3-[(1R,2S)-2-(acetyloxymethyl)cyclopropyl]prop-2-enyl]-2-but-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-[(E)-3-[(1R,2S)-2-(acetyloxymethyl)cyclopropyl]prop-2-enyl]-2-but-2-ynylpropanedioate (CID 101056030) is dimethyl 2-[(E)-3-[(1R,2S)-2-(acetyloxymethyl)cyclopropyl]prop-2-enyl]-2-but-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-[(1R,2S)-2-(acetyloxymethyl)cyclopropyl]prop-2-enyl]-2-but-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-[(E)-3-[(1R,2S)-2-(acetyloxymethyl)cyclopropyl]prop-2-enyl]-2-but-2-ynylpropanedioate is CC#CCC(C/C=C/[C@H]1C[C@@H]1COC(C)=O)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-3-[(1R,2S)-2-(acetyloxymethyl)cyclopropyl]prop-2-enyl]-2-but-2-ynylpropanedioate?
The InChIKey is FAQKLBJBVOKGLW-MHKRFPNSSA-N. The full InChI is InChI=1S/C18H24O6/c1-5-6-9-18(16(20)22-3,17(21)23-4)10-7-8-14-11-15(14)12-24-13(2)19/h7-8,14-15H,9-12H2,1-4H3/b8-7+/t14-,15+/m0/s1.
What are the key properties of dimethyl 2-[(E)-3-[(1R,2S)-2-(acetyloxymethyl)cyclopropyl]prop-2-enyl]-2-but-2-ynylpropanedioate?
dimethyl 2-[(E)-3-[(1R,2S)-2-(acetyloxymethyl)cyclopropyl]prop-2-enyl]-2-but-2-ynylpropanedioate has a molecular weight of 336.38 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-[(1R,2S)-2-(acetyloxymethyl)cyclopropyl]prop-2-enyl]-2-but-2-ynylpropanedioate is sourced from PubChem (CID 101056030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).