(4-methyl-8-oxo-1-phenylmethoxynon-2-yn-4-yl) benzoate

C24H26O4 — CID 100969639

IUPAC(4-methyl-8-oxo-1-phenylmethoxynon-2-yn-4-yl) benzoate
SMILESCC(=O)CCCC(C)(C#CCOCc1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C24H26O4/c1-20(25)11-9-16-24(2,28-23(26)22-14-7-4-8-15-22)17-10-18-27-19-21-12-5-3-6-13-21/h3-8,12-15H,9,11,16,18-19H2,1-2H3
InChIKeyDMWMNUFDZVAGNN-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.58
Rot. Bonds9

About (4-methyl-8-oxo-1-phenylmethoxynon-2-yn-4-yl) benzoate

(4-methyl-8-oxo-1-phenylmethoxynon-2-yn-4-yl) benzoate (PubChem CID 100969639) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is (4-methyl-8-oxo-1-phenylmethoxynon-2-yn-4-yl) benzoate.

Molecular Properties

Compound Name(4-methyl-8-oxo-1-phenylmethoxynon-2-yn-4-yl) benzoate
PubChem CID100969639
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Name(4-methyl-8-oxo-1-phenylmethoxynon-2-yn-4-yl) benzoate
SMILESCC(=O)CCCC(C)(C#CCOCc1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C24H26O4/c1-20(25)11-9-16-24(2,28-23(26)22-14-7-4-8-15-22)17-10-18-27-19-21-12-5-3-6-13-21/h3-8,12-15H,9,11,16,18-19H2,1-2H3
InChIKeyDMWMNUFDZVAGNN-UHFFFAOYSA-N
XLogP4.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(2-methyl-5-phenylpentan-2-yl) benzoate
CID 118040368
acetic acid;phenylmethoxymethylbenzene
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[(4R,5S)-1-phenylmethoxy-4-(trifluoromethyl)non-2-yn-5-yl] benzoate
CID 10502120
(E)-7-methyl-8-phenylmethoxyoct-6-en-2-one
CID 135033516
(E)-3-methyl-5-phenylmethoxypent-2-enoic acid
CID 101149909
benzyl 12-oxotridecanoate
CID 21035822
6-[(4-phenylphenyl)methoxy]hexan-2-one
CID 67703506
benzyl acetate;benzyl benzoate
CID 158805672
7-phenylmethoxyhepta-2,5-diynoxymethylbenzene
CID 10930944
benzyl benzoate
CID 2345
CID 162139404
CID 162139404

Frequently Asked Questions

What is the IUPAC name of (4-methyl-8-oxo-1-phenylmethoxynon-2-yn-4-yl) benzoate?
The IUPAC name of (4-methyl-8-oxo-1-phenylmethoxynon-2-yn-4-yl) benzoate (CID 100969639) is (4-methyl-8-oxo-1-phenylmethoxynon-2-yn-4-yl) benzoate.
What is the SMILES notation for (4-methyl-8-oxo-1-phenylmethoxynon-2-yn-4-yl) benzoate?
The canonical SMILES for (4-methyl-8-oxo-1-phenylmethoxynon-2-yn-4-yl) benzoate is CC(=O)CCCC(C)(C#CCOCc1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of (4-methyl-8-oxo-1-phenylmethoxynon-2-yn-4-yl) benzoate?
The InChIKey is DMWMNUFDZVAGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O4/c1-20(25)11-9-16-24(2,28-23(26)22-14-7-4-8-15-22)17-10-18-27-19-21-12-5-3-6-13-21/h3-8,12-15H,9,11,16,18-19H2,1-2H3.
What are the key properties of (4-methyl-8-oxo-1-phenylmethoxynon-2-yn-4-yl) benzoate?
(4-methyl-8-oxo-1-phenylmethoxynon-2-yn-4-yl) benzoate has a molecular weight of 378.47 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-8-oxo-1-phenylmethoxynon-2-yn-4-yl) benzoate is sourced from PubChem (CID 100969639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).