methyl 6-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylphenoxy]hexanoate

C18H24O5 — CID 159607965

IUPACmethyl 6-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylphenoxy]hexanoate
SMILESCOC(=O)/C=C/c1ccc(C)c(OCCCCCC(=O)OC)c1
InChIInChI=1S/C18H24O5/c1-14-8-9-15(10-11-18(20)22-3)13-16(14)23-12-6-4-5-7-17(19)21-2/h8-11,13H,4-7,12H2,1-3H3/b11-10+
InChIKeyXERXWYOBUZWWAT-ZHACJKMWSA-N
MW320.39 g/mol
LogP3.29
Rot. Bonds9

About methyl 6-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylphenoxy]hexanoate

methyl 6-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylphenoxy]hexanoate (PubChem CID 159607965) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl 6-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylphenoxy]hexanoate.

Molecular Properties

Compound Namemethyl 6-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylphenoxy]hexanoate
PubChem CID159607965
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Namemethyl 6-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylphenoxy]hexanoate
SMILESCOC(=O)/C=C/c1ccc(C)c(OCCCCCC(=O)OC)c1
InChIInChI=1S/C18H24O5/c1-14-8-9-15(10-11-18(20)22-3)13-16(14)23-12-6-4-5-7-17(19)21-2/h8-11,13H,4-7,12H2,1-3H3/b11-10+
InChIKeyXERXWYOBUZWWAT-ZHACJKMWSA-N
XLogP3.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylphenoxy]hexanoate with MolForge

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Related Compounds

methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate
CID 168878232
methyl 5-(5-formyl-2-methoxyphenoxy)pentanoate
CID 87741357
methyl (E)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 16764845
methyl (E)-3-[4-(2-acetamidoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 97034323
methyl (E)-3-[4-[8-[3-(bromomethyl)-5-[8-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octoxy]phenoxy]octoxy]-3-methoxyphenyl]prop-2-enoate
CID 69041083
methyl 6-[2,5-diiodo-4-(6-methoxy-6-oxohexoxy)phenoxy]hexanoate
CID 102442509
1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione
CID 58901396
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
methyl 3-[4-ethoxy-3-(4-triethoxysilylbutoxy)phenyl]prop-2-enoate
CID 54025550
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
methyl 5-[2-(3-methoxy-3-oxoprop-1-enyl)-3-(trifluoromethylsulfonyloxy)phenoxy]pentanoate
CID 54307319
methyl 3-(5-bromo-2-methylphenoxy)propanoate
CID 107283195

Frequently Asked Questions

What is the IUPAC name of methyl 6-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylphenoxy]hexanoate?
The IUPAC name of methyl 6-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylphenoxy]hexanoate (CID 159607965) is methyl 6-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylphenoxy]hexanoate.
What is the SMILES notation for methyl 6-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylphenoxy]hexanoate?
The canonical SMILES for methyl 6-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylphenoxy]hexanoate is COC(=O)/C=C/c1ccc(C)c(OCCCCCC(=O)OC)c1.
What is the InChIKey of methyl 6-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylphenoxy]hexanoate?
The InChIKey is XERXWYOBUZWWAT-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H24O5/c1-14-8-9-15(10-11-18(20)22-3)13-16(14)23-12-6-4-5-7-17(19)21-2/h8-11,13H,4-7,12H2,1-3H3/b11-10+.
What are the key properties of methyl 6-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylphenoxy]hexanoate?
methyl 6-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylphenoxy]hexanoate has a molecular weight of 320.39 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylphenoxy]hexanoate is sourced from PubChem (CID 159607965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).