dodecyl (2E)-2-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-2-(4-methoxyphenyl)acetate

C26H36O6 — CID 54740057

IUPACdodecyl (2E)-2-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-2-(4-methoxyphenyl)acetate
SMILESCCCCCCCCCCCCOC(=O)/C(=C1/OC(=O)C(C)=C1O)c1ccc(OC)cc1
InChIInChI=1S/C26H36O6/c1-4-5-6-7-8-9-10-11-12-13-18-31-26(29)22(20-14-16-21(30-3)17-15-20)24-23(27)19(2)25(28)32-24/h14-17,27H,4-13,18H2,1-3H3/b24-22+
InChIKeySODKHISLVDTHAD-ZNTNEXAZSA-N
MW444.57 g/mol
LogP6.26
Rot. Bonds14

About dodecyl (2E)-2-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-2-(4-methoxyphenyl)acetate

dodecyl (2E)-2-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-2-(4-methoxyphenyl)acetate (PubChem CID 54740057) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is dodecyl (2E)-2-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Namedodecyl (2E)-2-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-2-(4-methoxyphenyl)acetate
PubChem CID54740057
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Namedodecyl (2E)-2-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-2-(4-methoxyphenyl)acetate
SMILESCCCCCCCCCCCCOC(=O)/C(=C1/OC(=O)C(C)=C1O)c1ccc(OC)cc1
InChIInChI=1S/C26H36O6/c1-4-5-6-7-8-9-10-11-12-13-18-31-26(29)22(20-14-16-21(30-3)17-15-20)24-23(27)19(2)25(28)32-24/h14-17,27H,4-13,18H2,1-3H3/b24-22+
InChIKeySODKHISLVDTHAD-ZNTNEXAZSA-N
XLogP6.26
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

icosyl 4-methoxybenzoate
CID 71438594
butyl (E)-2,3-difluoro-3-(4-methoxyphenyl)prop-2-enoate
CID 100959749
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
decyl 4-methoxybenzenecarboperoxoate
CID 173266038
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
heptyl 2-[(4-methoxyphenyl)methylamino]-2-oxoacetate
CID 6422497
dodecyl 2-[(4-methoxybenzoyl)-methylamino]acetate
CID 91715321
3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740458
5-bromopentyl 4-methoxybenzoate
CID 164687331
2-heptoxy-1-(4-methoxyphenyl)propan-1-one
CID 43800113
4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate
CID 91712260
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467

Frequently Asked Questions

What is the IUPAC name of dodecyl (2E)-2-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-2-(4-methoxyphenyl)acetate?
The IUPAC name of dodecyl (2E)-2-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-2-(4-methoxyphenyl)acetate (CID 54740057) is dodecyl (2E)-2-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-2-(4-methoxyphenyl)acetate.
What is the SMILES notation for dodecyl (2E)-2-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-2-(4-methoxyphenyl)acetate?
The canonical SMILES for dodecyl (2E)-2-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-2-(4-methoxyphenyl)acetate is CCCCCCCCCCCCOC(=O)/C(=C1/OC(=O)C(C)=C1O)c1ccc(OC)cc1.
What is the InChIKey of dodecyl (2E)-2-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-2-(4-methoxyphenyl)acetate?
The InChIKey is SODKHISLVDTHAD-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H36O6/c1-4-5-6-7-8-9-10-11-12-13-18-31-26(29)22(20-14-16-21(30-3)17-15-20)24-23(27)19(2)25(28)32-24/h14-17,27H,4-13,18H2,1-3H3/b24-22+.
What are the key properties of dodecyl (2E)-2-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-2-(4-methoxyphenyl)acetate?
dodecyl (2E)-2-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-2-(4-methoxyphenyl)acetate has a molecular weight of 444.57 g/mol, XLogP of 6.26, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl (2E)-2-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 54740057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).