2-[[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid

C19H24O6 — CID 20632883

IUPAC2-[[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid
SMILESCOC(=O)/C=C/C1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1
InChIInChI=1S/C19H24O6/c1-11-12(2)18-14(13(3)17(11)24-10-15(20)21)6-8-19(4,25-18)9-7-16(22)23-5/h7,9H,6,8,10H2,1-5H3,(H,20,21)/b9-7+
InChIKeyZPHCLJTZYJPPAR-VQHVLOKHSA-N
MW348.40 g/mol
LogP2.89
Rot. Bonds5

About 2-[[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid

2-[[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid (PubChem CID 20632883) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid
PubChem CID20632883
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name2-[[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid
SMILESCOC(=O)/C=C/C1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1
InChIInChI=1S/C19H24O6/c1-11-12(2)18-14(13(3)17(11)24-10-15(20)21)6-8-19(4,25-18)9-7-16(22)23-5/h7,9H,6,8,10H2,1-5H3,(H,20,21)/b9-7+
InChIKeyZPHCLJTZYJPPAR-VQHVLOKHSA-N
XLogP2.89
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid (CID 20632883) is 2-[[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid is COC(=O)/C=C/C1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1.
What is the InChIKey of 2-[[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid?
The InChIKey is ZPHCLJTZYJPPAR-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H24O6/c1-11-12(2)18-14(13(3)17(11)24-10-15(20)21)6-8-19(4,25-18)9-7-16(22)23-5/h7,9H,6,8,10H2,1-5H3,(H,20,21)/b9-7+.
What are the key properties of 2-[[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid?
2-[[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid has a molecular weight of 348.40 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid is sourced from PubChem (CID 20632883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).