(1E,5E)-1-methoxy-2-methoxycarbonylocta-1,5,7-trien-1-olate

C11H14O4 — CID 135038607

IUPAC(1E,5E)-1-methoxy-2-methoxycarbonylocta-1,5,7-trien-1-olate
SMILESC=C/C=C/[CH+]C/C(C(=O)OC)=C(/[O-])OC
InChIInChI=1S/C11H14O4/c1-4-5-6-7-8-9(10(12)14-2)11(13)15-3/h4-7H,1,8H2,2-3H3/b6-5+
InChIKeyVYXZNIAHXNFDGY-AATRIKPKSA-N
MW210.23 g/mol
LogP0.71
Rot. Bonds6

About (1E,5E)-1-methoxy-2-methoxycarbonylocta-1,5,7-trien-1-olate

(1E,5E)-1-methoxy-2-methoxycarbonylocta-1,5,7-trien-1-olate (PubChem CID 135038607) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (1E,5E)-1-methoxy-2-methoxycarbonylocta-1,5,7-trien-1-olate.

Molecular Properties

Compound Name(1E,5E)-1-methoxy-2-methoxycarbonylocta-1,5,7-trien-1-olate
PubChem CID135038607
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(1E,5E)-1-methoxy-2-methoxycarbonylocta-1,5,7-trien-1-olate
SMILESC=C/C=C/[CH+]C/C(C(=O)OC)=C(/[O-])OC
InChIInChI=1S/C11H14O4/c1-4-5-6-7-8-9(10(12)14-2)11(13)15-3/h4-7H,1,8H2,2-3H3/b6-5+
InChIKeyVYXZNIAHXNFDGY-AATRIKPKSA-N
XLogP0.71
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Methyl cyclohexa-1,3-diene-1-carboxylate
CID 12616847
Propylpyranone
CID 19860913
Carbon monoxide;iron;methyl cyclohexa-1,3-diene-1-carboxylate
CID 12829786
Dimethyl 4-ethenylcyclohexa-1,4-diene-1,2-dicarboxylate
CID 14791450
methyl (2E,4E)-2-but-3-enylhexa-2,4-dienoate
CID 102323595
dimethyl (2E,4Z)-4,5-dimethylocta-2,4-dienedioate
CID 164678051
methyl (2Z,4E)-2-(2-methylidenebut-3-enyl)hexa-2,4-dienoate
CID 14531355
methyl (5E)-2-butyl-4-methylhepta-2,3,5-trienoate
CID 101907803
Methyl 2-methyl-1,3-cyclohexadiene-1-carboxylate
CID 12568776
Methyl 2-methoxycyclohexa-1,3-diene-1-carboxylate
CID 12829799
Dimethyl cyclohexa-1,3-diene-1,2-dicarboxylate
CID 19759972
Methyl 2,3-dimethylcyclohexa-1,3-diene-1-carboxylate
CID 20755345

Frequently Asked Questions

What is the IUPAC name of (1E,5E)-1-methoxy-2-methoxycarbonylocta-1,5,7-trien-1-olate?
The IUPAC name of (1E,5E)-1-methoxy-2-methoxycarbonylocta-1,5,7-trien-1-olate (CID 135038607) is (1E,5E)-1-methoxy-2-methoxycarbonylocta-1,5,7-trien-1-olate.
What is the SMILES notation for (1E,5E)-1-methoxy-2-methoxycarbonylocta-1,5,7-trien-1-olate?
The canonical SMILES for (1E,5E)-1-methoxy-2-methoxycarbonylocta-1,5,7-trien-1-olate is C=C/C=C/[CH+]C/C(C(=O)OC)=C(/[O-])OC.
What is the InChIKey of (1E,5E)-1-methoxy-2-methoxycarbonylocta-1,5,7-trien-1-olate?
The InChIKey is VYXZNIAHXNFDGY-AATRIKPKSA-N. The full InChI is InChI=1S/C11H14O4/c1-4-5-6-7-8-9(10(12)14-2)11(13)15-3/h4-7H,1,8H2,2-3H3/b6-5+.
What are the key properties of (1E,5E)-1-methoxy-2-methoxycarbonylocta-1,5,7-trien-1-olate?
(1E,5E)-1-methoxy-2-methoxycarbonylocta-1,5,7-trien-1-olate has a molecular weight of 210.23 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5E)-1-methoxy-2-methoxycarbonylocta-1,5,7-trien-1-olate is sourced from PubChem (CID 135038607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).