(3-oxo-1,2-dihydroinden-5-yl) (Z)-octadec-9-enoate

C27H40O3 — CID 69424372

IUPAC(3-oxo-1,2-dihydroinden-5-yl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(c1)C(=O)CC2
InChIInChI=1S/C27H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(29)30-24-20-18-23-19-21-26(28)25(23)22-24/h9-10,18,20,22H,2-8,11-17,19,21H2,1H3/b10-9-
InChIKeyYIEFQMKWJZVPIY-KTKRTIGZSA-N
MW412.61 g/mol
LogP7.76
Rot. Bonds16

About (3-oxo-1,2-dihydroinden-5-yl) (Z)-octadec-9-enoate

(3-oxo-1,2-dihydroinden-5-yl) (Z)-octadec-9-enoate (PubChem CID 69424372) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is (3-oxo-1,2-dihydroinden-5-yl) (Z)-octadec-9-enoate.

Molecular Properties

Compound Name(3-oxo-1,2-dihydroinden-5-yl) (Z)-octadec-9-enoate
PubChem CID69424372
Molecular FormulaC27H40O3
Molecular Weight412.61 g/mol
Exact Mass412.30
IUPAC Name(3-oxo-1,2-dihydroinden-5-yl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(c1)C(=O)CC2
InChIInChI=1S/C27H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(29)30-24-20-18-23-19-21-26(28)25(23)22-24/h9-10,18,20,22H,2-8,11-17,19,21H2,1H3/b10-9-
InChIKeyYIEFQMKWJZVPIY-KTKRTIGZSA-N
XLogP7.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-oxo-1,2-dihydroinden-5-yl) (Z)-octadec-9-enoate 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-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate
CID 68852300
[(8S,9S,13S,14S)-8,9,14-triamino-13-methyl-17-oxo-6,7,11,12,15,16-hexahydrocyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
CID 121367034
[4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate
CID 173073065
(4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate
CID 89027313
(3,4-dimethylphenyl) octanoate
CID 91711444
1,3-benzothiazol-6-yl (Z)-octadec-9-enoate
CID 174507502
(2-oxochromen-7-yl) octadeca-6,9,12-trienoate
CID 53393978
2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate
CID 10218921
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) hexanoate
CID 47140803
[(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-5-yl] (Z)-octadec-9-enoate
CID 54580084
(4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate
CID 157114062
(3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate
CID 123217724

Frequently Asked Questions

What is the IUPAC name of (3-oxo-1,2-dihydroinden-5-yl) (Z)-octadec-9-enoate?
The IUPAC name of (3-oxo-1,2-dihydroinden-5-yl) (Z)-octadec-9-enoate (CID 69424372) is (3-oxo-1,2-dihydroinden-5-yl) (Z)-octadec-9-enoate.
What is the SMILES notation for (3-oxo-1,2-dihydroinden-5-yl) (Z)-octadec-9-enoate?
The canonical SMILES for (3-oxo-1,2-dihydroinden-5-yl) (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(c1)C(=O)CC2.
What is the InChIKey of (3-oxo-1,2-dihydroinden-5-yl) (Z)-octadec-9-enoate?
The InChIKey is YIEFQMKWJZVPIY-KTKRTIGZSA-N. The full InChI is InChI=1S/C27H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(29)30-24-20-18-23-19-21-26(28)25(23)22-24/h9-10,18,20,22H,2-8,11-17,19,21H2,1H3/b10-9-.
What are the key properties of (3-oxo-1,2-dihydroinden-5-yl) (Z)-octadec-9-enoate?
(3-oxo-1,2-dihydroinden-5-yl) (Z)-octadec-9-enoate has a molecular weight of 412.61 g/mol, XLogP of 7.76, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1,2-dihydroinden-5-yl) (Z)-octadec-9-enoate is sourced from PubChem (CID 69424372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).