(4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate

C26H36O4 — CID 89027313

IUPAC(4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C26H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(27)29-22-17-18-23-21(2)19-26(28)30-24(23)20-22/h8-9,17-20H,3-7,10-16H2,1-2H3/b9-8-
InChIKeyYDOMTSVJDMPXBL-HJWRWDBZSA-N
MW412.57 g/mol
LogP7.26
Rot. Bonds14

About (4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate

(4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate (PubChem CID 89027313) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate
PubChem CID89027313
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name(4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C26H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(27)29-22-17-18-23-21(2)19-26(28)30-24(23)20-22/h8-9,17-20H,3-7,10-16H2,1-2H3/b9-8-
InChIKeyYDOMTSVJDMPXBL-HJWRWDBZSA-N
XLogP7.26
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate
CID 157114062
(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)-hexadec-9-enoate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate (CID 89027313) is (4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate?
The InChIKey is YDOMTSVJDMPXBL-HJWRWDBZSA-N. The full InChI is InChI=1S/C26H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(27)29-22-17-18-23-21(2)19-26(28)30-24(23)20-22/h8-9,17-20H,3-7,10-16H2,1-2H3/b9-8-.
What are the key properties of (4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate?
(4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate has a molecular weight of 412.57 g/mol, XLogP of 7.26, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate is sourced from PubChem (CID 89027313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).