dimethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-prop-2-ynylpropanedioate

C16H22O6 — CID 135072440

IUPACdimethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C/[C@H]1COC(C)(C)O1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H22O6/c1-6-9-16(13(17)19-4,14(18)20-5)10-7-8-12-11-21-15(2,3)22-12/h1,7-8,12H,9-11H2,2-5H3/b8-7+/t12-/m0/s1
InChIKeySJHIKDIPQKRWLM-GUOLPTJISA-N
MW310.35 g/mol
LogP1.44
Rot. Bonds6

About dimethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-prop-2-ynylpropanedioate

dimethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-prop-2-ynylpropanedioate (PubChem CID 135072440) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-prop-2-ynylpropanedioate
PubChem CID135072440
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namedimethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C/[C@H]1COC(C)(C)O1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H22O6/c1-6-9-16(13(17)19-4,14(18)20-5)10-7-8-12-11-21-15(2,3)22-12/h1,7-8,12H,9-11H2,2-5H3/b8-7+/t12-/m0/s1
InChIKeySJHIKDIPQKRWLM-GUOLPTJISA-N
XLogP1.44
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-prop-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-prop-2-ynylpropanedioate (CID 135072440) is dimethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-prop-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-prop-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-prop-2-ynylpropanedioate is C#CCC(C/C=C/[C@H]1COC(C)(C)O1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-prop-2-ynylpropanedioate?
The InChIKey is SJHIKDIPQKRWLM-GUOLPTJISA-N. The full InChI is InChI=1S/C16H22O6/c1-6-9-16(13(17)19-4,14(18)20-5)10-7-8-12-11-21-15(2,3)22-12/h1,7-8,12H,9-11H2,2-5H3/b8-7+/t12-/m0/s1.
What are the key properties of dimethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-prop-2-ynylpropanedioate?
dimethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-prop-2-ynylpropanedioate has a molecular weight of 310.35 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 135072440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).