methyl 2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetate

C15H20O5 — CID 86588773

IUPACmethyl 2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetate
SMILESC#C/C=C/C=C/[C@H]1OC(C)(C)O[C@H]1COCC(=O)OC
InChIInChI=1S/C15H20O5/c1-5-6-7-8-9-12-13(20-15(2,3)19-12)10-18-11-14(16)17-4/h1,6-9,12-13H,10-11H2,2-4H3/b7-6+,9-8+/t12-,13+/m1/s1
InChIKeyOHOHUKGSWMELEP-BIGLRYFNSA-N
MW280.32 g/mol
LogP1.44
Rot. Bonds6

About methyl 2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetate

methyl 2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetate (PubChem CID 86588773) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetate
PubChem CID86588773
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namemethyl 2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetate
SMILESC#C/C=C/C=C/[C@H]1OC(C)(C)O[C@H]1COCC(=O)OC
InChIInChI=1S/C15H20O5/c1-5-6-7-8-9-12-13(20-15(2,3)19-12)10-18-11-14(16)17-4/h1,6-9,12-13H,10-11H2,2-4H3/b7-6+,9-8+/t12-,13+/m1/s1
InChIKeyOHOHUKGSWMELEP-BIGLRYFNSA-N
XLogP1.44
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate
CID 14381464
methyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate
CID 14381465
ethyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate
CID 14381467
ethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate
CID 14381468
propan-2-yl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate
CID 14381470
propan-2-yl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate
CID 14381471
methyl (2R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-2-carboxylate
CID 101952795
methyl (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate
CID 71519428
2-[[(4S,5R)-5-[(1E,3E)-1,3-hexadien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethanoic acid
CID 86588771
2-[[(4S,5R)-5-[(1E,3E)-6-(trimethylsilyl)-1,3-hexadien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethanoic acid, 1,1-dimethylethyl ester
CID 86588772
2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetic acid
CID 87267174
2-[2-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]acetic acid
CID 87267240

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetate?
The IUPAC name of methyl 2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetate (CID 86588773) is methyl 2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetate.
What is the SMILES notation for methyl 2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetate?
The canonical SMILES for methyl 2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetate is C#C/C=C/C=C/[C@H]1OC(C)(C)O[C@H]1COCC(=O)OC.
What is the InChIKey of methyl 2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetate?
The InChIKey is OHOHUKGSWMELEP-BIGLRYFNSA-N. The full InChI is InChI=1S/C15H20O5/c1-5-6-7-8-9-12-13(20-15(2,3)19-12)10-18-11-14(16)17-4/h1,6-9,12-13H,10-11H2,2-4H3/b7-6+,9-8+/t12-,13+/m1/s1.
What are the key properties of methyl 2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetate?
methyl 2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetate has a molecular weight of 280.32 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetate is sourced from PubChem (CID 86588773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).