methyl (8E)-1-methoxy-8-(methoxymethylidene)-3-methyl-7-methylidene-5,6-dihydronaphthalene-2-carboxylate

C17H20O4 — CID 15814275

IUPACmethyl (8E)-1-methoxy-8-(methoxymethylidene)-3-methyl-7-methylidene-5,6-dihydronaphthalene-2-carboxylate
SMILESC=C1CCc2cc(C)c(C(=O)OC)c(OC)c2/C1=C/OC
InChIInChI=1S/C17H20O4/c1-10-6-7-12-8-11(2)14(17(18)21-5)16(20-4)15(12)13(10)9-19-3/h8-9H,1,6-7H2,2-5H3/b13-9+
InChIKeyZZPFSYMBPLZXJQ-UKTHLTGXSA-N
MW288.34 g/mol
LogP3.28
Rot. Bonds3

About methyl (8E)-1-methoxy-8-(methoxymethylidene)-3-methyl-7-methylidene-5,6-dihydronaphthalene-2-carboxylate

methyl (8E)-1-methoxy-8-(methoxymethylidene)-3-methyl-7-methylidene-5,6-dihydronaphthalene-2-carboxylate (PubChem CID 15814275) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl (8E)-1-methoxy-8-(methoxymethylidene)-3-methyl-7-methylidene-5,6-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (8E)-1-methoxy-8-(methoxymethylidene)-3-methyl-7-methylidene-5,6-dihydronaphthalene-2-carboxylate
PubChem CID15814275
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namemethyl (8E)-1-methoxy-8-(methoxymethylidene)-3-methyl-7-methylidene-5,6-dihydronaphthalene-2-carboxylate
SMILESC=C1CCc2cc(C)c(C(=O)OC)c(OC)c2/C1=C/OC
InChIInChI=1S/C17H20O4/c1-10-6-7-12-8-11(2)14(17(18)21-5)16(20-4)15(12)13(10)9-19-3/h8-9H,1,6-7H2,2-5H3/b13-9+
InChIKeyZZPFSYMBPLZXJQ-UKTHLTGXSA-N
XLogP3.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-hydroxy-7,12-dimethoxy-3-methyl-5,6-dihydrobenzo[a]anthracene-2-carboxylate
CID 11025259
methyl 2,3,4-trimethoxy-6-methylbenzoate
CID 59466592
methyl 1,7,9,11-tetramethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
CID 11005618
methyl 1,3-dimethyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 13126292
dimethyl 2-methoxy-4-methylbenzene-1,3-dicarboxylate
CID 121010380
trimethyl 2-methoxy-4-methylbenzene-1,3,5-tricarboxylate
CID 173058524
methyl 7-chloro-6-methoxy-3,4-dihydro-2H-thiochromene-5-carboxylate
CID 177336602
methyl 4-hydroxy-3,6-dimethyl-2-prop-2-enoxybenzoate
CID 2300474
methyl 2-hydroxy-4,6-dimethylbenzoate;methyl 2,4,6-trimethylbenzoate
CID 161420499
methyl 5-bromo-2-methoxy-3,6-dimethylbenzoate
CID 50883037
methyl 3-bromo-2,6-dimethoxy-4-methylbenzoate
CID 121224482
methyl 4-amino-3-methoxy-2,5-dimethylbenzoate
CID 84780550

Frequently Asked Questions

What is the IUPAC name of methyl (8E)-1-methoxy-8-(methoxymethylidene)-3-methyl-7-methylidene-5,6-dihydronaphthalene-2-carboxylate?
The IUPAC name of methyl (8E)-1-methoxy-8-(methoxymethylidene)-3-methyl-7-methylidene-5,6-dihydronaphthalene-2-carboxylate (CID 15814275) is methyl (8E)-1-methoxy-8-(methoxymethylidene)-3-methyl-7-methylidene-5,6-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl (8E)-1-methoxy-8-(methoxymethylidene)-3-methyl-7-methylidene-5,6-dihydronaphthalene-2-carboxylate?
The canonical SMILES for methyl (8E)-1-methoxy-8-(methoxymethylidene)-3-methyl-7-methylidene-5,6-dihydronaphthalene-2-carboxylate is C=C1CCc2cc(C)c(C(=O)OC)c(OC)c2/C1=C/OC.
What is the InChIKey of methyl (8E)-1-methoxy-8-(methoxymethylidene)-3-methyl-7-methylidene-5,6-dihydronaphthalene-2-carboxylate?
The InChIKey is ZZPFSYMBPLZXJQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H20O4/c1-10-6-7-12-8-11(2)14(17(18)21-5)16(20-4)15(12)13(10)9-19-3/h8-9H,1,6-7H2,2-5H3/b13-9+.
What are the key properties of methyl (8E)-1-methoxy-8-(methoxymethylidene)-3-methyl-7-methylidene-5,6-dihydronaphthalene-2-carboxylate?
methyl (8E)-1-methoxy-8-(methoxymethylidene)-3-methyl-7-methylidene-5,6-dihydronaphthalene-2-carboxylate has a molecular weight of 288.34 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8E)-1-methoxy-8-(methoxymethylidene)-3-methyl-7-methylidene-5,6-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 15814275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).