ethyl (2Z,4R,5E,7E)-4-hydroxy-3-methoxy-4-methyldeca-2,5,7-trienoate

C14H22O4 — CID 134859471

IUPACethyl (2Z,4R,5E,7E)-4-hydroxy-3-methoxy-4-methyldeca-2,5,7-trienoate
SMILESCC/C=C/C=C/[C@@](C)(O)/C(=C/C(=O)OCC)OC
InChIInChI=1S/C14H22O4/c1-5-7-8-9-10-14(3,16)12(17-4)11-13(15)18-6-2/h7-11,16H,5-6H2,1-4H3/b8-7+,10-9+,12-11-/t14-/m1/s1
InChIKeyVUZKYEABTGHINP-MPNDLCFWSA-N
MW254.33 g/mol
LogP2.35
Rot. Bonds7

About ethyl (2Z,4R,5E,7E)-4-hydroxy-3-methoxy-4-methyldeca-2,5,7-trienoate

ethyl (2Z,4R,5E,7E)-4-hydroxy-3-methoxy-4-methyldeca-2,5,7-trienoate (PubChem CID 134859471) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl (2Z,4R,5E,7E)-4-hydroxy-3-methoxy-4-methyldeca-2,5,7-trienoate.

Molecular Properties

Compound Nameethyl (2Z,4R,5E,7E)-4-hydroxy-3-methoxy-4-methyldeca-2,5,7-trienoate
PubChem CID134859471
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameethyl (2Z,4R,5E,7E)-4-hydroxy-3-methoxy-4-methyldeca-2,5,7-trienoate
SMILESCC/C=C/C=C/[C@@](C)(O)/C(=C/C(=O)OCC)OC
InChIInChI=1S/C14H22O4/c1-5-7-8-9-10-14(3,16)12(17-4)11-13(15)18-6-2/h7-11,16H,5-6H2,1-4H3/b8-7+,10-9+,12-11-/t14-/m1/s1
InChIKeyVUZKYEABTGHINP-MPNDLCFWSA-N
XLogP2.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4R,5E,7E)-4-hydroxy-3-methoxy-4-methyldeca-2,5,7-trienoate?
The IUPAC name of ethyl (2Z,4R,5E,7E)-4-hydroxy-3-methoxy-4-methyldeca-2,5,7-trienoate (CID 134859471) is ethyl (2Z,4R,5E,7E)-4-hydroxy-3-methoxy-4-methyldeca-2,5,7-trienoate.
What is the SMILES notation for ethyl (2Z,4R,5E,7E)-4-hydroxy-3-methoxy-4-methyldeca-2,5,7-trienoate?
The canonical SMILES for ethyl (2Z,4R,5E,7E)-4-hydroxy-3-methoxy-4-methyldeca-2,5,7-trienoate is CC/C=C/C=C/[C@@](C)(O)/C(=C/C(=O)OCC)OC.
What is the InChIKey of ethyl (2Z,4R,5E,7E)-4-hydroxy-3-methoxy-4-methyldeca-2,5,7-trienoate?
The InChIKey is VUZKYEABTGHINP-MPNDLCFWSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-7-8-9-10-14(3,16)12(17-4)11-13(15)18-6-2/h7-11,16H,5-6H2,1-4H3/b8-7+,10-9+,12-11-/t14-/m1/s1.
What are the key properties of ethyl (2Z,4R,5E,7E)-4-hydroxy-3-methoxy-4-methyldeca-2,5,7-trienoate?
ethyl (2Z,4R,5E,7E)-4-hydroxy-3-methoxy-4-methyldeca-2,5,7-trienoate has a molecular weight of 254.33 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4R,5E,7E)-4-hydroxy-3-methoxy-4-methyldeca-2,5,7-trienoate is sourced from PubChem (CID 134859471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).