(2-oxochromen-7-yl) 2,3,3-trimethyl-2-propylpentanoate

C20H26O4 — CID 134576888

IUPAC(2-oxochromen-7-yl) 2,3,3-trimethyl-2-propylpentanoate
SMILESCCCC(C)(C(=O)Oc1ccc2ccc(=O)oc2c1)C(C)(C)CC
InChIInChI=1S/C20H26O4/c1-6-12-20(5,19(3,4)7-2)18(22)23-15-10-8-14-9-11-17(21)24-16(14)13-15/h8-11,13H,6-7,12H2,1-5H3
InChIKeyZFZUCSCDLGAIJO-UHFFFAOYSA-N
MW330.42 g/mol
LogP4.94
Rot. Bonds6

About (2-oxochromen-7-yl) 2,3,3-trimethyl-2-propylpentanoate

(2-oxochromen-7-yl) 2,3,3-trimethyl-2-propylpentanoate (PubChem CID 134576888) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 2,3,3-trimethyl-2-propylpentanoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 2,3,3-trimethyl-2-propylpentanoate
PubChem CID134576888
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(2-oxochromen-7-yl) 2,3,3-trimethyl-2-propylpentanoate
SMILESCCCC(C)(C(=O)Oc1ccc2ccc(=O)oc2c1)C(C)(C)CC
InChIInChI=1S/C20H26O4/c1-6-12-20(5,19(3,4)7-2)18(22)23-15-10-8-14-9-11-17(21)24-16(14)13-15/h8-11,13H,6-7,12H2,1-5H3
InChIKeyZFZUCSCDLGAIJO-UHFFFAOYSA-N
XLogP4.94
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-oxochromen-7-yl) butanoate
CID 781717
(2-oxochromen-7-yl) heptanoate
CID 87647336
(2-oxochromen-7-yl) 2-ethylhexanoate
CID 71476038
(2-oxochromen-7-yl) (E)-3-methylpent-2-enoate
CID 87532095
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
(2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate
CID 101338011
(2-oxochromen-7-yl) 3-(2-aminoethylsulfanylselanyl)-2,2-dimethylpropanoate
CID 156624490
(2-oxochromen-7-yl) octadeca-6,9,12-trienoate
CID 53393978
7-[2-(4-propoxyphenoxy)ethoxy]chromen-2-one
CID 112775413
(2-oxochromen-7-yl) 2-chloroprop-2-enoate
CID 21251841
(2-oxochromen-7-yl) 2-chlorobenzoate
CID 964640
7-(5-methylhexan-3-yloxy)chromen-2-one
CID 71536672

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 2,3,3-trimethyl-2-propylpentanoate?
The IUPAC name of (2-oxochromen-7-yl) 2,3,3-trimethyl-2-propylpentanoate (CID 134576888) is (2-oxochromen-7-yl) 2,3,3-trimethyl-2-propylpentanoate.
What is the SMILES notation for (2-oxochromen-7-yl) 2,3,3-trimethyl-2-propylpentanoate?
The canonical SMILES for (2-oxochromen-7-yl) 2,3,3-trimethyl-2-propylpentanoate is CCCC(C)(C(=O)Oc1ccc2ccc(=O)oc2c1)C(C)(C)CC.
What is the InChIKey of (2-oxochromen-7-yl) 2,3,3-trimethyl-2-propylpentanoate?
The InChIKey is ZFZUCSCDLGAIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-6-12-20(5,19(3,4)7-2)18(22)23-15-10-8-14-9-11-17(21)24-16(14)13-15/h8-11,13H,6-7,12H2,1-5H3.
What are the key properties of (2-oxochromen-7-yl) 2,3,3-trimethyl-2-propylpentanoate?
(2-oxochromen-7-yl) 2,3,3-trimethyl-2-propylpentanoate has a molecular weight of 330.42 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 2,3,3-trimethyl-2-propylpentanoate is sourced from PubChem (CID 134576888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).