(4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate

C41H52O8 — CID 157114062

IUPAC(4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate
SMILESCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1.CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C28H40O4.C13H12O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(29)31-24-19-20-25-23(2)21-28(30)32-26(25)22-24;1-3-12(14)16-9-4-5-10-8(2)6-13(15)17-11(10)7-9/h10-11,19-22H,3-9,12-18H2,1-2H3;4-7H,3H2,1-2H3/b11-10-;
InChIKeyAHELGMLMRWQFCQ-GMFCBQQYSA-N
MW672.86 g/mol
LogP10.46
Rot. Bonds18

About (4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate

(4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate (PubChem CID 157114062) has the molecular formula C41H52O8 and a molecular weight of 672.86 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate
PubChem CID157114062
Molecular FormulaC41H52O8
Molecular Weight672.86 g/mol
Exact Mass672.37
IUPAC Name(4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate
SMILESCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1.CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C28H40O4.C13H12O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(29)31-24-19-20-25-23(2)21-28(30)32-26(25)22-24;1-3-12(14)16-9-4-5-10-8(2)6-13(15)17-11(10)7-9/h10-11,19-22H,3-9,12-18H2,1-2H3;4-7H,3H2,1-2H3/b11-10-;
InChIKeyAHELGMLMRWQFCQ-GMFCBQQYSA-N
XLogP10.46
TPSA113.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.86
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate
CID 89027313
(2-oxochromen-7-yl) octadeca-6,9,12-trienoate
CID 53393978
(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride
CID 21180090
(2-oxochromen-7-yl) heptanoate
CID 87647336
(2-oxochromen-7-yl) (Z)-4-methyloctadec-9-enoate
CID 87531797
[3-[(4-methoxyphenyl)methyl]-4-oxochromen-7-yl] (10E,12Z)-octadeca-10,12-dienoate
CID 54581075
(E)-18-(4-methyl-2-oxochromen-7-yl)octadec-9-enoic acid
CID 88655341
(3-oxo-1,2-dihydroinden-5-yl) (Z)-octadec-9-enoate
CID 69424372
(3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate
CID 123217724
(3,4-dimethylphenyl) octanoate
CID 91711444
(2-oxochromen-7-yl) (Z)-4-(trifluoromethyl)octadec-9-enoate
CID 87634016
(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9097338

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate (CID 157114062) is (4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate is CCC(=O)Oc1ccc2c(C)cc(=O)oc2c1.CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate?
The InChIKey is AHELGMLMRWQFCQ-GMFCBQQYSA-N. The full InChI is InChI=1S/C28H40O4.C13H12O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(29)31-24-19-20-25-23(2)21-28(30)32-26(25)22-24;1-3-12(14)16-9-4-5-10-8(2)6-13(15)17-11(10)7-9/h10-11,19-22H,3-9,12-18H2,1-2H3;4-7H,3H2,1-2H3/b11-10-;.
What are the key properties of (4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate?
(4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate has a molecular weight of 672.86 g/mol, XLogP of 10.46, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate is sourced from PubChem (CID 157114062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).