(E)-18-(4-methyl-2-oxochromen-7-yl)octadec-9-enoic acid

C28H40O4 — CID 88655341

IUPAC(E)-18-(4-methyl-2-oxochromen-7-yl)octadec-9-enoic acid
SMILESCc1cc(=O)oc2cc(CCCCCCCC/C=C/CCCCCCCC(=O)O)ccc12
InChIInChI=1S/C28H40O4/c1-23-21-28(31)32-26-22-24(19-20-25(23)26)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-27(29)30/h2,4,19-22H,3,5-18H2,1H3,(H,29,30)/b4-2+
InChIKeyRCJUULDXXNQROC-DUXPYHPUSA-N
MW440.62 g/mol
LogP7.75
Rot. Bonds17

About (E)-18-(4-methyl-2-oxochromen-7-yl)octadec-9-enoic acid

(E)-18-(4-methyl-2-oxochromen-7-yl)octadec-9-enoic acid (PubChem CID 88655341) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is (E)-18-(4-methyl-2-oxochromen-7-yl)octadec-9-enoic acid.

Molecular Properties

Compound Name(E)-18-(4-methyl-2-oxochromen-7-yl)octadec-9-enoic acid
PubChem CID88655341
Molecular FormulaC28H40O4
Molecular Weight440.62 g/mol
Exact Mass440.29
IUPAC Name(E)-18-(4-methyl-2-oxochromen-7-yl)octadec-9-enoic acid
SMILESCc1cc(=O)oc2cc(CCCCCCCC/C=C/CCCCCCCC(=O)O)ccc12
InChIInChI=1S/C28H40O4/c1-23-21-28(31)32-26-22-24(19-20-25(23)26)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-27(29)30/h2,4,19-22H,3,5-18H2,1H3,(H,29,30)/b4-2+
InChIKeyRCJUULDXXNQROC-DUXPYHPUSA-N
XLogP7.75
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate
CID 89027313
7-(2-hydroxyethyl)-4-methylchromen-2-one
CID 59776497
19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid
CID 175906228
(4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate
CID 157114062
15-(3-methylphenyl)pentadec-5-enoic acid
CID 54509091
6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid
CID 98784268
(Z)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octadec-9-enoic acid
CID 176888341
azanide;butanedioic acid;dichloroplatinum(2+);(4-methyl-2-oxochromen-7-yl)carbamic acid
CID 170653162
6-acetamido-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 10758804
calcium;hydride;(Z)-octadec-9-enoic acid;4-octadecylphenol
CID 174935211
(9Z,12Z)-henicosa-9,12-dienedioic acid
CID 88967017
10-(4-methylphenyl)decanoic acid
CID 54262490

Frequently Asked Questions

What is the IUPAC name of (E)-18-(4-methyl-2-oxochromen-7-yl)octadec-9-enoic acid?
The IUPAC name of (E)-18-(4-methyl-2-oxochromen-7-yl)octadec-9-enoic acid (CID 88655341) is (E)-18-(4-methyl-2-oxochromen-7-yl)octadec-9-enoic acid.
What is the SMILES notation for (E)-18-(4-methyl-2-oxochromen-7-yl)octadec-9-enoic acid?
The canonical SMILES for (E)-18-(4-methyl-2-oxochromen-7-yl)octadec-9-enoic acid is Cc1cc(=O)oc2cc(CCCCCCCC/C=C/CCCCCCCC(=O)O)ccc12.
What is the InChIKey of (E)-18-(4-methyl-2-oxochromen-7-yl)octadec-9-enoic acid?
The InChIKey is RCJUULDXXNQROC-DUXPYHPUSA-N. The full InChI is InChI=1S/C28H40O4/c1-23-21-28(31)32-26-22-24(19-20-25(23)26)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-27(29)30/h2,4,19-22H,3,5-18H2,1H3,(H,29,30)/b4-2+.
What are the key properties of (E)-18-(4-methyl-2-oxochromen-7-yl)octadec-9-enoic acid?
(E)-18-(4-methyl-2-oxochromen-7-yl)octadec-9-enoic acid has a molecular weight of 440.62 g/mol, XLogP of 7.75, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-18-(4-methyl-2-oxochromen-7-yl)octadec-9-enoic acid is sourced from PubChem (CID 88655341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).