ethyl 2-[hydroxy(phenyl)methyl]octanoate

C17H26O3 — CID 101333316

IUPACethyl 2-[hydroxy(phenyl)methyl]octanoate
SMILESCCCCCCC(C(=O)OCC)C(O)c1ccccc1
InChIInChI=1S/C17H26O3/c1-3-5-6-10-13-15(17(19)20-4-2)16(18)14-11-8-7-9-12-14/h7-9,11-12,15-16,18H,3-6,10,13H2,1-2H3
InChIKeyKEATWRLPAZNCBF-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.87
Rot. Bonds9

About ethyl 2-[hydroxy(phenyl)methyl]octanoate

ethyl 2-[hydroxy(phenyl)methyl]octanoate (PubChem CID 101333316) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl 2-[hydroxy(phenyl)methyl]octanoate.

Molecular Properties

Compound Nameethyl 2-[hydroxy(phenyl)methyl]octanoate
PubChem CID101333316
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameethyl 2-[hydroxy(phenyl)methyl]octanoate
SMILESCCCCCCC(C(=O)OCC)C(O)c1ccccc1
InChIInChI=1S/C17H26O3/c1-3-5-6-10-13-15(17(19)20-4-2)16(18)14-11-8-7-9-12-14/h7-9,11-12,15-16,18H,3-6,10,13H2,1-2H3
InChIKeyKEATWRLPAZNCBF-UHFFFAOYSA-N
XLogP3.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
(5R)-5-[(S)-hydroxy(phenyl)methyl]undec-1-en-4-one
CID 10778735
[(2S,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]azanium
CID 7321538
bis(1-phenyloctyl) carbonate
CID 67179048
2-amino-1-phenyloctan-1-ol;hydrochloride
CID 138400765
ethyl 2-[hydroxy(phenyl)methyl]-4-methylpent-4-enoate
CID 134956272
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476
diethyl (2S,3R)-2-hydroxy-3-tetracosylbutanedioate
CID 57333842
ethyl 3-hydroxy-2-octyltetradecanoate
CID 175541999
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
1-phenylpentyl 2-octyldecanoate
CID 129279318
1-phenylpentyl 2-decyldodecanoate
CID 129279378

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[hydroxy(phenyl)methyl]octanoate?
The IUPAC name of ethyl 2-[hydroxy(phenyl)methyl]octanoate (CID 101333316) is ethyl 2-[hydroxy(phenyl)methyl]octanoate.
What is the SMILES notation for ethyl 2-[hydroxy(phenyl)methyl]octanoate?
The canonical SMILES for ethyl 2-[hydroxy(phenyl)methyl]octanoate is CCCCCCC(C(=O)OCC)C(O)c1ccccc1.
What is the InChIKey of ethyl 2-[hydroxy(phenyl)methyl]octanoate?
The InChIKey is KEATWRLPAZNCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-5-6-10-13-15(17(19)20-4-2)16(18)14-11-8-7-9-12-14/h7-9,11-12,15-16,18H,3-6,10,13H2,1-2H3.
What are the key properties of ethyl 2-[hydroxy(phenyl)methyl]octanoate?
ethyl 2-[hydroxy(phenyl)methyl]octanoate has a molecular weight of 278.39 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[hydroxy(phenyl)methyl]octanoate is sourced from PubChem (CID 101333316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).