2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid

C27H30O6 — CID 57473103

IUPAC2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
SMILESCC(C)=CCOc1ccc(/C=C\C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1
InChIInChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7-
InChIKeyGFWRVVCDTLRWPK-GHXNOFRVSA-N
MW450.53 g/mol
LogP5.74
Rot. Bonds12

About 2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid

2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid (PubChem CID 57473103) has the molecular formula C27H30O6 and a molecular weight of 450.53 g/mol. Its IUPAC name is 2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
PubChem CID57473103
Molecular FormulaC27H30O6
Molecular Weight450.53 g/mol
Exact Mass450.20
IUPAC Name2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
SMILESCC(C)=CCOc1ccc(/C=C\C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1
InChIInChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7-
InChIKeyGFWRVVCDTLRWPK-GHXNOFRVSA-N
XLogP5.74
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 5249
(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 29017813
(E)-3-(4-tert-butylphenyl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one
CID 19910204
2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]phenoxy]acetic acid
CID 102057075
2-[4-[(E)-3-[2-(carboxymethoxy)-4-prop-1-en-2-yloxyphenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 19841729
3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-1-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one
CID 154102669
2-[2-[3-(4-oct-1-enylphenyl)prop-2-enoyl]-5-pent-2-en-3-yloxyphenoxy]acetic acid
CID 67833747
2-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 8833099
3-[3-[2-(carboxymethoxy)-4-(3-methylbuta-1,3-dienoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 152747053
(E)-3-[2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1-phenylprop-2-en-1-one
CID 18178547
2-[5-methoxy-2-[3-(4-methoxyphenyl)prop-2-enoyl]-4-methylsulfanylphenoxy]acetic acid
CID 66871316
3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 55727835

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid?
The IUPAC name of 2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid (CID 57473103) is 2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid is CC(C)=CCOc1ccc(/C=C\C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1.
What is the InChIKey of 2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid?
The InChIKey is GFWRVVCDTLRWPK-GHXNOFRVSA-N. The full InChI is InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7-.
What are the key properties of 2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid?
2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid has a molecular weight of 450.53 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid is sourced from PubChem (CID 57473103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).