methyl (E,2R)-2-methoxycarbonyloxynon-3-enoate

C12H20O5 — CID 11680329

IUPACmethyl (E,2R)-2-methoxycarbonyloxynon-3-enoate
SMILESCCCCC/C=C/[C@@H](OC(=O)OC)C(=O)OC
InChIInChI=1S/C12H20O5/c1-4-5-6-7-8-9-10(11(13)15-2)17-12(14)16-3/h8-10H,4-7H2,1-3H3/b9-8+/t10-/m1/s1
InChIKeyPLMWNYZOFHPNAG-AAXQSMANSA-N
MW244.29 g/mol
LogP2.45
Rot. Bonds7

About methyl (E,2R)-2-methoxycarbonyloxynon-3-enoate

methyl (E,2R)-2-methoxycarbonyloxynon-3-enoate (PubChem CID 11680329) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl (E,2R)-2-methoxycarbonyloxynon-3-enoate.

Molecular Properties

Compound Namemethyl (E,2R)-2-methoxycarbonyloxynon-3-enoate
PubChem CID11680329
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namemethyl (E,2R)-2-methoxycarbonyloxynon-3-enoate
SMILESCCCCC/C=C/[C@@H](OC(=O)OC)C(=O)OC
InChIInChI=1S/C12H20O5/c1-4-5-6-7-8-9-10(11(13)15-2)17-12(14)16-3/h8-10H,4-7H2,1-3H3/b9-8+/t10-/m1/s1
InChIKeyPLMWNYZOFHPNAG-AAXQSMANSA-N
XLogP2.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate
CID 11735582
Ethyl 6-ethoxy-3,6-dihydro-2H-pyran-2-carboxylate
CID 557312
2H-Pyran-2-carboxylic acid, 3,6-dihydro-6-methoxy-, methyl ester
CID 557266
Ethyl 6-butoxy-3,6-dihydro-2H-pyran-2-carboxylate
CID 593200
methyl (2S,6S)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 10511355
methyl (2S,6R)-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate
CID 10866788
Methyl 2-ethoxycarbonyloxybut-3-enoate
CID 13433952
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

Frequently Asked Questions

What is the IUPAC name of methyl (E,2R)-2-methoxycarbonyloxynon-3-enoate?
The IUPAC name of methyl (E,2R)-2-methoxycarbonyloxynon-3-enoate (CID 11680329) is methyl (E,2R)-2-methoxycarbonyloxynon-3-enoate.
What is the SMILES notation for methyl (E,2R)-2-methoxycarbonyloxynon-3-enoate?
The canonical SMILES for methyl (E,2R)-2-methoxycarbonyloxynon-3-enoate is CCCCC/C=C/[C@@H](OC(=O)OC)C(=O)OC.
What is the InChIKey of methyl (E,2R)-2-methoxycarbonyloxynon-3-enoate?
The InChIKey is PLMWNYZOFHPNAG-AAXQSMANSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-5-6-7-8-9-10(11(13)15-2)17-12(14)16-3/h8-10H,4-7H2,1-3H3/b9-8+/t10-/m1/s1.
What are the key properties of methyl (E,2R)-2-methoxycarbonyloxynon-3-enoate?
methyl (E,2R)-2-methoxycarbonyloxynon-3-enoate has a molecular weight of 244.29 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R)-2-methoxycarbonyloxynon-3-enoate is sourced from PubChem (CID 11680329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).