methane;4-methoxybutyl (Z)-4-oxopent-2-enoate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] (Z)-4-oxopent-2-enoate

C33H46O8 — CID 158184831

IUPACmethane;4-methoxybutyl (Z)-4-oxopent-2-enoate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] (Z)-4-oxopent-2-enoate
SMILESC.C.COCCCCOC(=O)/C=C\C(C)=O.COc1ccc(C(C)(C)c2ccc(OC(=O)/C=C\C(C)=O)cc2)cc1
InChIInChI=1S/C21H22O4.C10H16O4.2CH4/c1-15(22)5-14-20(23)25-19-12-8-17(9-13-19)21(2,3)16-6-10-18(24-4)11-7-16;1-9(11)5-6-10(12)14-8-4-3-7-13-2;;/h5-14H,1-4H3;5-6H,3-4,7-8H2,1-2H3;2*1H4/b14-5-;6-5-;;
InChIKeyFZADFLNUVIVJOZ-IYBVHZOYSA-N
MW570.72 g/mol
LogP6.45
Rot. Bonds13

About methane;4-methoxybutyl (Z)-4-oxopent-2-enoate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] (Z)-4-oxopent-2-enoate

methane;4-methoxybutyl (Z)-4-oxopent-2-enoate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] (Z)-4-oxopent-2-enoate (PubChem CID 158184831) has the molecular formula C33H46O8 and a molecular weight of 570.72 g/mol. Its IUPAC name is methane;4-methoxybutyl (Z)-4-oxopent-2-enoate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] (Z)-4-oxopent-2-enoate.

Molecular Properties

Compound Namemethane;4-methoxybutyl (Z)-4-oxopent-2-enoate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] (Z)-4-oxopent-2-enoate
PubChem CID158184831
Molecular FormulaC33H46O8
Molecular Weight570.72 g/mol
Exact Mass570.32
IUPAC Namemethane;4-methoxybutyl (Z)-4-oxopent-2-enoate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] (Z)-4-oxopent-2-enoate
SMILESC.C.COCCCCOC(=O)/C=C\C(C)=O.COc1ccc(C(C)(C)c2ccc(OC(=O)/C=C\C(C)=O)cc2)cc1
InChIInChI=1S/C21H22O4.C10H16O4.2CH4/c1-15(22)5-14-20(23)25-19-12-8-17(9-13-19)21(2,3)16-6-10-18(24-4)11-7-16;1-9(11)5-6-10(12)14-8-4-3-7-13-2;;/h5-14H,1-4H3;5-6H,3-4,7-8H2,1-2H3;2*1H4/b14-5-;6-5-;;
InChIKeyFZADFLNUVIVJOZ-IYBVHZOYSA-N
XLogP6.45
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethane;methane;[4-(4-methoxyphenyl)phenyl] acetate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;3-methoxypropyl acetate
CID 159885894
ethane;methane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 159845877
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
1-O-(2-methylpropyl) 4-O-[4-(2-phenylpropan-2-yl)phenyl] (E)-but-2-enedioate
CID 91732291
bis(3-methoxypropyl) (Z)-but-2-enedioate
CID 87255789
4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 69126172
4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725256
4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate
CID 91728029
4-O-[(4-methoxyphenyl)methyl] 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91715760
4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate
CID 175070741
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] [4-[2-(4-trimethylsilyloxyphenyl)propan-2-yl]phenyl] carbonate
CID 170514831
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003

Frequently Asked Questions

What is the IUPAC name of methane;4-methoxybutyl (Z)-4-oxopent-2-enoate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] (Z)-4-oxopent-2-enoate?
The IUPAC name of methane;4-methoxybutyl (Z)-4-oxopent-2-enoate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] (Z)-4-oxopent-2-enoate (CID 158184831) is methane;4-methoxybutyl (Z)-4-oxopent-2-enoate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] (Z)-4-oxopent-2-enoate.
What is the SMILES notation for methane;4-methoxybutyl (Z)-4-oxopent-2-enoate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] (Z)-4-oxopent-2-enoate?
The canonical SMILES for methane;4-methoxybutyl (Z)-4-oxopent-2-enoate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] (Z)-4-oxopent-2-enoate is C.C.COCCCCOC(=O)/C=C\C(C)=O.COc1ccc(C(C)(C)c2ccc(OC(=O)/C=C\C(C)=O)cc2)cc1.
What is the InChIKey of methane;4-methoxybutyl (Z)-4-oxopent-2-enoate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] (Z)-4-oxopent-2-enoate?
The InChIKey is FZADFLNUVIVJOZ-IYBVHZOYSA-N. The full InChI is InChI=1S/C21H22O4.C10H16O4.2CH4/c1-15(22)5-14-20(23)25-19-12-8-17(9-13-19)21(2,3)16-6-10-18(24-4)11-7-16;1-9(11)5-6-10(12)14-8-4-3-7-13-2;;/h5-14H,1-4H3;5-6H,3-4,7-8H2,1-2H3;2*1H4/b14-5-;6-5-;;.
What are the key properties of methane;4-methoxybutyl (Z)-4-oxopent-2-enoate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] (Z)-4-oxopent-2-enoate?
methane;4-methoxybutyl (Z)-4-oxopent-2-enoate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] (Z)-4-oxopent-2-enoate has a molecular weight of 570.72 g/mol, XLogP of 6.45, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-methoxybutyl (Z)-4-oxopent-2-enoate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] (Z)-4-oxopent-2-enoate is sourced from PubChem (CID 158184831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).