methyl 6,6-bis[4-methoxy-3-(2-methoxy-2-oxoethyl)-5-methylphenyl]hex-5-enoate

C29H36O8 — CID 71045943

IUPACmethyl 6,6-bis[4-methoxy-3-(2-methoxy-2-oxoethyl)-5-methylphenyl]hex-5-enoate
SMILESCOC(=O)CCCC=C(c1cc(C)c(OC)c(CC(=O)OC)c1)c1cc(C)c(OC)c(CC(=O)OC)c1
InChIInChI=1S/C29H36O8/c1-18-12-20(14-22(28(18)36-6)16-26(31)34-4)24(10-8-9-11-25(30)33-3)21-13-19(2)29(37-7)23(15-21)17-27(32)35-5/h10,12-15H,8-9,11,16-17H2,1-7H3
InChIKeyUFRSCXJLJKKUSK-UHFFFAOYSA-N
MW512.60 g/mol
LogP4.53
Rot. Bonds12

About methyl 6,6-bis[4-methoxy-3-(2-methoxy-2-oxoethyl)-5-methylphenyl]hex-5-enoate

methyl 6,6-bis[4-methoxy-3-(2-methoxy-2-oxoethyl)-5-methylphenyl]hex-5-enoate (PubChem CID 71045943) has the molecular formula C29H36O8 and a molecular weight of 512.60 g/mol. Its IUPAC name is methyl 6,6-bis[4-methoxy-3-(2-methoxy-2-oxoethyl)-5-methylphenyl]hex-5-enoate.

Molecular Properties

Compound Namemethyl 6,6-bis[4-methoxy-3-(2-methoxy-2-oxoethyl)-5-methylphenyl]hex-5-enoate
PubChem CID71045943
Molecular FormulaC29H36O8
Molecular Weight512.60 g/mol
Exact Mass512.24
IUPAC Namemethyl 6,6-bis[4-methoxy-3-(2-methoxy-2-oxoethyl)-5-methylphenyl]hex-5-enoate
SMILESCOC(=O)CCCC=C(c1cc(C)c(OC)c(CC(=O)OC)c1)c1cc(C)c(OC)c(CC(=O)OC)c1
InChIInChI=1S/C29H36O8/c1-18-12-20(14-22(28(18)36-6)16-26(31)34-4)24(10-8-9-11-25(30)33-3)21-13-19(2)29(37-7)23(15-21)17-27(32)35-5/h10,12-15H,8-9,11,16-17H2,1-7H3
InChIKeyUFRSCXJLJKKUSK-UHFFFAOYSA-N
XLogP4.53
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 6,6-bis[4-methoxy-3-(2-methoxy-2-oxoethyl)-5-methylphenyl]hex-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[(Z)-1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
CID 5327756
methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propoxyhex-1-enyl]-3-methylbenzoate
CID 503124
propyl 5-[6-methoxy-1-(3-methyl-4-propoxy-5-propoxycarbonylphenyl)-6-oxohex-1-enyl]-3-methyl-2-propoxybenzoate
CID 3009425
methyl 5-[(E)-1-(5-chloro-2-methoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
CID 6482040
methyl 3-chloro-5-[1-(3-chloro-5-methoxycarbonyl-4-methylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methylbenzoate
CID 20590802
methyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-[fluoro-(methoxyamino)methyl]-4-methoxy-5-methylphenyl]hex-5-enoate
CID 25020081
methyl 3-chloro-5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate
CID 69226826
methyl 4-(2,5-dimethoxy-3-methylphenyl)butanoate
CID 125042081
methyl 8,8-diphenyloct-7-enoate
CID 13104337
methyl 2-(2,5-dimethoxy-3,4-dimethylphenyl)acetate
CID 15812003
methyl 5,5-bis(4-methoxyphenyl)pent-4-enoate
CID 86169370
methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate
CID 43378050

Frequently Asked Questions

What is the IUPAC name of methyl 6,6-bis[4-methoxy-3-(2-methoxy-2-oxoethyl)-5-methylphenyl]hex-5-enoate?
The IUPAC name of methyl 6,6-bis[4-methoxy-3-(2-methoxy-2-oxoethyl)-5-methylphenyl]hex-5-enoate (CID 71045943) is methyl 6,6-bis[4-methoxy-3-(2-methoxy-2-oxoethyl)-5-methylphenyl]hex-5-enoate.
What is the SMILES notation for methyl 6,6-bis[4-methoxy-3-(2-methoxy-2-oxoethyl)-5-methylphenyl]hex-5-enoate?
The canonical SMILES for methyl 6,6-bis[4-methoxy-3-(2-methoxy-2-oxoethyl)-5-methylphenyl]hex-5-enoate is COC(=O)CCCC=C(c1cc(C)c(OC)c(CC(=O)OC)c1)c1cc(C)c(OC)c(CC(=O)OC)c1.
What is the InChIKey of methyl 6,6-bis[4-methoxy-3-(2-methoxy-2-oxoethyl)-5-methylphenyl]hex-5-enoate?
The InChIKey is UFRSCXJLJKKUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O8/c1-18-12-20(14-22(28(18)36-6)16-26(31)34-4)24(10-8-9-11-25(30)33-3)21-13-19(2)29(37-7)23(15-21)17-27(32)35-5/h10,12-15H,8-9,11,16-17H2,1-7H3.
What are the key properties of methyl 6,6-bis[4-methoxy-3-(2-methoxy-2-oxoethyl)-5-methylphenyl]hex-5-enoate?
methyl 6,6-bis[4-methoxy-3-(2-methoxy-2-oxoethyl)-5-methylphenyl]hex-5-enoate has a molecular weight of 512.60 g/mol, XLogP of 4.53, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6-bis[4-methoxy-3-(2-methoxy-2-oxoethyl)-5-methylphenyl]hex-5-enoate is sourced from PubChem (CID 71045943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).