(2-formyl-1-oxo-3-phenylnonan-2-yl) 2-hydroxypropanoate

C19H26O5 — CID 141224780

IUPAC(2-formyl-1-oxo-3-phenylnonan-2-yl) 2-hydroxypropanoate
SMILESCCCCCCC(c1ccccc1)C(C=O)(C=O)OC(=O)C(C)O
InChIInChI=1S/C19H26O5/c1-3-4-5-9-12-17(16-10-7-6-8-11-16)19(13-20,14-21)24-18(23)15(2)22/h6-8,10-11,13-15,17,22H,3-5,9,12H2,1-2H3
InChIKeyFYQLBSYMNUTQMN-UHFFFAOYSA-N
MW334.41 g/mol
LogP2.80
Rot. Bonds11

About (2-formyl-1-oxo-3-phenylnonan-2-yl) 2-hydroxypropanoate

(2-formyl-1-oxo-3-phenylnonan-2-yl) 2-hydroxypropanoate (PubChem CID 141224780) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is (2-formyl-1-oxo-3-phenylnonan-2-yl) 2-hydroxypropanoate.

Molecular Properties

Compound Name(2-formyl-1-oxo-3-phenylnonan-2-yl) 2-hydroxypropanoate
PubChem CID141224780
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name(2-formyl-1-oxo-3-phenylnonan-2-yl) 2-hydroxypropanoate
SMILESCCCCCCC(c1ccccc1)C(C=O)(C=O)OC(=O)C(C)O
InChIInChI=1S/C19H26O5/c1-3-4-5-9-12-17(16-10-7-6-8-11-16)19(13-20,14-21)24-18(23)15(2)22/h6-8,10-11,13-15,17,22H,3-5,9,12H2,1-2H3
InChIKeyFYQLBSYMNUTQMN-UHFFFAOYSA-N
XLogP2.80
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2-formyl-1-oxo-3-phenylbutan-2-yl) 2-hydroxybutanoate
CID 141135507
1-phenylethyl 2-methyloctanoate
CID 121241177
2-hydroxy-2,3-diphenyloctadecanoic acid
CID 70385778
2,2-dimethyl-3-phenylheptanal
CID 174996144
2-amino-2-methyl-3-phenyldodecan-1-ol
CID 174465183
ethyl 2-[hydroxy(phenyl)methyl]octanoate
CID 101333316
butyl 2-phenyltetradecanoate
CID 70564720
1,1,2-triphenyltetradecan-1-amine
CID 87776795
2,2-dimethoxyundecan-3-ylbenzene
CID 152553562
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
3-ethyl-4-phenyloctadecan-3-amine;hydrochloride
CID 173426899
(1R)-1-phenyloctan-1-ol
CID 12794259

Frequently Asked Questions

What is the IUPAC name of (2-formyl-1-oxo-3-phenylnonan-2-yl) 2-hydroxypropanoate?
The IUPAC name of (2-formyl-1-oxo-3-phenylnonan-2-yl) 2-hydroxypropanoate (CID 141224780) is (2-formyl-1-oxo-3-phenylnonan-2-yl) 2-hydroxypropanoate.
What is the SMILES notation for (2-formyl-1-oxo-3-phenylnonan-2-yl) 2-hydroxypropanoate?
The canonical SMILES for (2-formyl-1-oxo-3-phenylnonan-2-yl) 2-hydroxypropanoate is CCCCCCC(c1ccccc1)C(C=O)(C=O)OC(=O)C(C)O.
What is the InChIKey of (2-formyl-1-oxo-3-phenylnonan-2-yl) 2-hydroxypropanoate?
The InChIKey is FYQLBSYMNUTQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5/c1-3-4-5-9-12-17(16-10-7-6-8-11-16)19(13-20,14-21)24-18(23)15(2)22/h6-8,10-11,13-15,17,22H,3-5,9,12H2,1-2H3.
What are the key properties of (2-formyl-1-oxo-3-phenylnonan-2-yl) 2-hydroxypropanoate?
(2-formyl-1-oxo-3-phenylnonan-2-yl) 2-hydroxypropanoate has a molecular weight of 334.41 g/mol, XLogP of 2.80, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-1-oxo-3-phenylnonan-2-yl) 2-hydroxypropanoate is sourced from PubChem (CID 141224780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).