methyl (2S,4R)-2-(2,4-dimethoxy-3-methylphenyl)-4-methylhex-5-ynoate

C17H22O4 — CID 11162090

IUPACmethyl (2S,4R)-2-(2,4-dimethoxy-3-methylphenyl)-4-methylhex-5-ynoate
SMILESC#C[C@H](C)C[C@H](C(=O)OC)c1ccc(OC)c(C)c1OC
InChIInChI=1S/C17H22O4/c1-7-11(2)10-14(17(18)21-6)13-8-9-15(19-4)12(3)16(13)20-5/h1,8-9,11,14H,10H2,2-6H3/t11-,14-/m0/s1
InChIKeyBMYKPTWYJGUYGV-FZMZJTMJSA-N
MW290.36 g/mol
LogP2.93
Rot. Bonds6

About methyl (2S,4R)-2-(2,4-dimethoxy-3-methylphenyl)-4-methylhex-5-ynoate

methyl (2S,4R)-2-(2,4-dimethoxy-3-methylphenyl)-4-methylhex-5-ynoate (PubChem CID 11162090) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl (2S,4R)-2-(2,4-dimethoxy-3-methylphenyl)-4-methylhex-5-ynoate.

Molecular Properties

Compound Namemethyl (2S,4R)-2-(2,4-dimethoxy-3-methylphenyl)-4-methylhex-5-ynoate
PubChem CID11162090
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namemethyl (2S,4R)-2-(2,4-dimethoxy-3-methylphenyl)-4-methylhex-5-ynoate
SMILESC#C[C@H](C)C[C@H](C(=O)OC)c1ccc(OC)c(C)c1OC
InChIInChI=1S/C17H22O4/c1-7-11(2)10-14(17(18)21-6)13-8-9-15(19-4)12(3)16(13)20-5/h1,8-9,11,14H,10H2,2-6H3/t11-,14-/m0/s1
InChIKeyBMYKPTWYJGUYGV-FZMZJTMJSA-N
XLogP2.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S,4R)-2-(2,4-dimethoxy-3-methylphenyl)-4-methylhex-5-ynoate with MolForge

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Related Compounds

methyl 2-(2-methoxy-3,4-dimethylphenyl)butanoate
CID 103434208
1-(2,4-dimethoxy-3-methylphenyl)-1-hydroxy-3-methylbutan-2-one
CID 116835996
methyl 2-(2,5-dimethoxy-3,4-dimethylphenyl)butanoate
CID 116964458
methyl 2-(2-methoxyphenyl)-4-methylpentanoate
CID 112508329
2-amino-3-(2,4-dimethoxy-3-methylphenyl)-3-(methylamino)propanoic acid
CID 116957379
2-[amino-(2,4-dimethoxy-3-methylphenyl)methyl]butanoic acid
CID 116945089
3-(2,4-dimethoxy-3-methylphenyl)butanal
CID 117318171
1-methoxy-2,3-dimethyl-4-pent-4-yn-2-ylbenzene
CID 83939698
methyl 2-(4-methoxy-2,3-dimethylbenzoyl)butanoate
CID 116923616
3-amino-N-[(2,4-dimethoxy-3-methylphenyl)methyl]butanamide
CID 115154202
(E)-4-(2,4-dimethoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956334
1-(2,4-dimethoxy-3-methylphenyl)-3-methylbutane-1,3-diamine
CID 116933582

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-2-(2,4-dimethoxy-3-methylphenyl)-4-methylhex-5-ynoate?
The IUPAC name of methyl (2S,4R)-2-(2,4-dimethoxy-3-methylphenyl)-4-methylhex-5-ynoate (CID 11162090) is methyl (2S,4R)-2-(2,4-dimethoxy-3-methylphenyl)-4-methylhex-5-ynoate.
What is the SMILES notation for methyl (2S,4R)-2-(2,4-dimethoxy-3-methylphenyl)-4-methylhex-5-ynoate?
The canonical SMILES for methyl (2S,4R)-2-(2,4-dimethoxy-3-methylphenyl)-4-methylhex-5-ynoate is C#C[C@H](C)C[C@H](C(=O)OC)c1ccc(OC)c(C)c1OC.
What is the InChIKey of methyl (2S,4R)-2-(2,4-dimethoxy-3-methylphenyl)-4-methylhex-5-ynoate?
The InChIKey is BMYKPTWYJGUYGV-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H22O4/c1-7-11(2)10-14(17(18)21-6)13-8-9-15(19-4)12(3)16(13)20-5/h1,8-9,11,14H,10H2,2-6H3/t11-,14-/m0/s1.
What are the key properties of methyl (2S,4R)-2-(2,4-dimethoxy-3-methylphenyl)-4-methylhex-5-ynoate?
methyl (2S,4R)-2-(2,4-dimethoxy-3-methylphenyl)-4-methylhex-5-ynoate has a molecular weight of 290.36 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-2-(2,4-dimethoxy-3-methylphenyl)-4-methylhex-5-ynoate is sourced from PubChem (CID 11162090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).