(2-oxochromen-7-yl) (Z)-4-methyloctadec-9-enoate

C28H40O4 — CID 87531797

IUPAC(2-oxochromen-7-yl) (Z)-4-methyloctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCC(C)CCC(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C28H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-23(2)16-20-27(29)31-25-19-17-24-18-21-28(30)32-26(24)22-25/h10-11,17-19,21-23H,3-9,12-16,20H2,1-2H3/b11-10-
InChIKeyLMBHAWIRILGKDX-KHPPLWFESA-N
MW440.62 g/mol
LogP7.98
Rot. Bonds16

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

(2-oxochromen-7-yl) (Z)-4-methyloctadec-9-enoate (PubChem CID 87531797) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is (2-oxochromen-7-yl) (Z)-4-methyloctadec-9-enoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) (Z)-4-methyloctadec-9-enoate
PubChem CID87531797
Molecular FormulaC28H40O4
Molecular Weight440.62 g/mol
Exact Mass440.29
IUPAC Name(2-oxochromen-7-yl) (Z)-4-methyloctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCC(C)CCC(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C28H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-23(2)16-20-27(29)31-25-19-17-24-18-21-28(30)32-26(24)22-25/h10-11,17-19,21-23H,3-9,12-16,20H2,1-2H3/b11-10-
InChIKeyLMBHAWIRILGKDX-KHPPLWFESA-N
XLogP7.98
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 57.98
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

(2-oxochromen-7-yl) (Z)-4-(trifluoromethyl)octadec-9-enoate
CID 87634016
(2-oxochromen-7-yl) octadeca-6,9,12-trienoate
CID 53393978
(2-oxochromen-7-yl) heptanoate
CID 87647336
(2-oxochromen-7-yl) butanoate
CID 781717
(4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate
CID 89027313
(4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate
CID 157114062
(2-oxochromen-7-yl) 2-ethylhexanoate
CID 71476038
[3-methyl-5-(4-methylnonanoyloxy)phenyl] 4-methylnonanoate
CID 177246682
(2-oxochromen-7-yl) (3R)-3-phenylbutanoate
CID 7920875
(2-oxochromen-7-yl) 9-(oxiran-2-yl)nonanoate
CID 11772300
(2-oxochromen-7-yl) (E)-3-methylpent-2-enoate
CID 87532095
(2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate
CID 101338011

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) (Z)-4-methyloctadec-9-enoate?
The IUPAC name of (2-oxochromen-7-yl) (Z)-4-methyloctadec-9-enoate (CID 87531797) is (2-oxochromen-7-yl) (Z)-4-methyloctadec-9-enoate.
What is the SMILES notation for (2-oxochromen-7-yl) (Z)-4-methyloctadec-9-enoate?
The canonical SMILES for (2-oxochromen-7-yl) (Z)-4-methyloctadec-9-enoate is CCCCCCCC/C=C\CCCCC(C)CCC(=O)Oc1ccc2ccc(=O)oc2c1.
What is the InChIKey of (2-oxochromen-7-yl) (Z)-4-methyloctadec-9-enoate?
The InChIKey is LMBHAWIRILGKDX-KHPPLWFESA-N. The full InChI is InChI=1S/C28H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-23(2)16-20-27(29)31-25-19-17-24-18-21-28(30)32-26(24)22-25/h10-11,17-19,21-23H,3-9,12-16,20H2,1-2H3/b11-10-.
What are the key properties of (2-oxochromen-7-yl) (Z)-4-methyloctadec-9-enoate?
(2-oxochromen-7-yl) (Z)-4-methyloctadec-9-enoate has a molecular weight of 440.62 g/mol, XLogP of 7.98, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) (Z)-4-methyloctadec-9-enoate is sourced from PubChem (CID 87531797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).