methyl (E,2E,3R,4S)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate

C17H22O4 — CID 132607498

IUPACmethyl (E,2E,3R,4S)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate
SMILESCO/C=C(/C(=O)OC)[C@@H](C)[C@H](/C=C/c1ccccc1)OC
InChIInChI=1S/C17H22O4/c1-13(15(12-19-2)17(18)21-4)16(20-3)11-10-14-8-6-5-7-9-14/h5-13,16H,1-4H3/b11-10+,15-12+/t13-,16+/m1/s1
InChIKeyCOBDENJOXQSLKO-MJFZRLGPSA-N
MW290.36 g/mol
LogP3.05
Rot. Bonds7

About methyl (E,2E,3R,4S)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate

methyl (E,2E,3R,4S)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate (PubChem CID 132607498) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl (E,2E,3R,4S)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate.

Molecular Properties

Compound Namemethyl (E,2E,3R,4S)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate
PubChem CID132607498
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namemethyl (E,2E,3R,4S)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate
SMILESCO/C=C(/C(=O)OC)[C@@H](C)[C@H](/C=C/c1ccccc1)OC
InChIInChI=1S/C17H22O4/c1-13(15(12-19-2)17(18)21-4)16(20-3)11-10-14-8-6-5-7-9-14/h5-13,16H,1-4H3/b11-10+,15-12+/t13-,16+/m1/s1
InChIKeyCOBDENJOXQSLKO-MJFZRLGPSA-N
XLogP3.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
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'}

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Related Compounds

(2E,4S,5R,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienamide
CID 70268630
(2Z,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienoic acid
CID 22000934
(4-methyl-1-phenylpent-1-en-3-yl) 2-methylprop-2-enoate
CID 68791034
methyl 3-hydroxy-2-methylidene-5-phenylpent-4-enoate
CID 71340290
(E)-2-methoxy-4-phenylbut-3-enoic acid
CID 11217749
methyl 2-benzylidene-3-bromobutanoate
CID 174607426
[(Z,3S,4R)-4-methoxy-3-methylpent-1-enyl]benzene
CID 102252703
[(1E,3S,4R,5R)-3,5-dimethoxy-4,6-dimethylhepta-1,6-dienyl]benzene
CID 101250829
(Z)-2-methyl-4-phenylbut-3-enethioic S-acid
CID 118703780
methyl (E,4R,5S)-5-hydroxy-4-methyl-3-oxo-7-phenylhept-6-enoate
CID 101199751
methyl (2E,3E,5E)-3-bromo-2-(methoxymethylidene)-6-phenylhexa-3,5-dienoate
CID 139881325
(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoic acid
CID 11256882

Frequently Asked Questions

What is the IUPAC name of methyl (E,2E,3R,4S)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate?
The IUPAC name of methyl (E,2E,3R,4S)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate (CID 132607498) is methyl (E,2E,3R,4S)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate.
What is the SMILES notation for methyl (E,2E,3R,4S)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate?
The canonical SMILES for methyl (E,2E,3R,4S)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate is CO/C=C(/C(=O)OC)[C@@H](C)[C@H](/C=C/c1ccccc1)OC.
What is the InChIKey of methyl (E,2E,3R,4S)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate?
The InChIKey is COBDENJOXQSLKO-MJFZRLGPSA-N. The full InChI is InChI=1S/C17H22O4/c1-13(15(12-19-2)17(18)21-4)16(20-3)11-10-14-8-6-5-7-9-14/h5-13,16H,1-4H3/b11-10+,15-12+/t13-,16+/m1/s1.
What are the key properties of methyl (E,2E,3R,4S)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate?
methyl (E,2E,3R,4S)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate has a molecular weight of 290.36 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2E,3R,4S)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate is sourced from PubChem (CID 132607498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).