2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7-trihydroxychromen-4-one;propane

C18H20O5 — CID 177001547

IUPAC2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7-trihydroxychromen-4-one;propane
SMILESC=C/C=C(\C=C)c1cc(=O)c2c(O)c(O)c(O)cc2o1.CCC
InChIInChI=1S/C15H12O5.C3H8/c1-3-5-8(4-2)11-6-9(16)13-12(20-11)7-10(17)14(18)15(13)19;1-3-2/h3-7,17-19H,1-2H2;3H2,1-2H3/b8-5+;
InChIKeyZLRSWIPNMFJRMP-HAAWTFQLSA-N
MW316.35 g/mol
LogP4.08
Rot. Bonds3

About 2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7-trihydroxychromen-4-one;propane

2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7-trihydroxychromen-4-one;propane (PubChem CID 177001547) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7-trihydroxychromen-4-one;propane.

Molecular Properties

Compound Name2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7-trihydroxychromen-4-one;propane
PubChem CID177001547
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7-trihydroxychromen-4-one;propane
SMILESC=C/C=C(\C=C)c1cc(=O)c2c(O)c(O)c(O)cc2o1.CCC
InChIInChI=1S/C15H12O5.C3H8/c1-3-5-8(4-2)11-6-9(16)13-12(20-11)7-10(17)14(18)15(13)19;1-3-2/h3-7,17-19H,1-2H2;3H2,1-2H3/b8-5+;
InChIKeyZLRSWIPNMFJRMP-HAAWTFQLSA-N
XLogP4.08
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(3E)-hexa-1,3,5-trien-3-yl]chromen-4-one
CID 163300846
2-(3,5-dihydroxyphenyl)-5,6,7-trihydroxychromen-4-one
CID 131834556
ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
CID 145367906
formaldehyde;bis(5,6,7-trihydroxy-2-phenylchromen-4-one)
CID 175123321
2-(4-chlorophenyl)-5,6,7-trihydroxychromen-4-one
CID 11426691
sodium;hydride;5,6,7-trihydroxy-2-phenylchromen-4-one
CID 174885991
5,7-dihydroxy-2,6-dimethylchromen-4-one
CID 5036604
7,8,9-trihydroxy-3-methylpyrano[4,3-b][1]benzofuran-1-one
CID 25066560
5,6-dihydroxy-4-oxochromene-2-carboxylic acid
CID 18546047
5,6,7-trihydroxy-2-(4-oxocyclohexa-1,5-dien-1-yl)chromen-4-one
CID 87586678
5,7-dihydroxy-6-methyl-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 15838821
diphenyldiazene;5,6,7-trihydroxy-2-phenylchromen-4-one
CID 174845080

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7-trihydroxychromen-4-one;propane?
The IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7-trihydroxychromen-4-one;propane (CID 177001547) is 2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7-trihydroxychromen-4-one;propane.
What is the SMILES notation for 2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7-trihydroxychromen-4-one;propane?
The canonical SMILES for 2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7-trihydroxychromen-4-one;propane is C=C/C=C(\C=C)c1cc(=O)c2c(O)c(O)c(O)cc2o1.CCC.
What is the InChIKey of 2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7-trihydroxychromen-4-one;propane?
The InChIKey is ZLRSWIPNMFJRMP-HAAWTFQLSA-N. The full InChI is InChI=1S/C15H12O5.C3H8/c1-3-5-8(4-2)11-6-9(16)13-12(20-11)7-10(17)14(18)15(13)19;1-3-2/h3-7,17-19H,1-2H2;3H2,1-2H3/b8-5+;.
What are the key properties of 2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7-trihydroxychromen-4-one;propane?
2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7-trihydroxychromen-4-one;propane has a molecular weight of 316.35 g/mol, XLogP of 4.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7-trihydroxychromen-4-one;propane is sourced from PubChem (CID 177001547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).