nonan-3-yl 3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide

C18H35BrO6 — CID 162337971

IUPACnonan-3-yl 3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide
SMILESBr.CCCCCCC(CC)OC(=O)C(CO)c1ccccc1.O.O.O
InChIInChI=1S/C18H28O3.BrH.3H2O/c1-3-5-6-10-13-16(4-2)21-18(20)17(14-19)15-11-8-7-9-12-15;;;;/h7-9,11-12,16-17,19H,3-6,10,13-14H2,1-2H3;1H;3*1H2
InChIKeyRWYWHJGQOJJSRL-UHFFFAOYSA-N
MW427.38 g/mol
LogP2.16
Rot. Bonds10

About nonan-3-yl 3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide

nonan-3-yl 3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide (PubChem CID 162337971) has the molecular formula C18H35BrO6 and a molecular weight of 427.38 g/mol. Its IUPAC name is nonan-3-yl 3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide.

Molecular Properties

Compound Namenonan-3-yl 3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide
PubChem CID162337971
Molecular FormulaC18H35BrO6
Molecular Weight427.38 g/mol
Exact Mass426.16
IUPAC Namenonan-3-yl 3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide
SMILESBr.CCCCCCC(CC)OC(=O)C(CO)c1ccccc1.O.O.O
InChIInChI=1S/C18H28O3.BrH.3H2O/c1-3-5-6-10-13-16(4-2)21-18(20)17(14-19)15-11-8-7-9-12-15;;;;/h7-9,11-12,16-17,19H,3-6,10,13-14H2,1-2H3;1H;3*1H2
InChIKeyRWYWHJGQOJJSRL-UHFFFAOYSA-N
XLogP2.16
TPSA141.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 52.16
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

octan-3-yl 3-amino-2-phenylpropanoate;dihydrochloride
CID 175184426
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(4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid
CID 91206405
propan-2-yl 2-phenylheptanoate
CID 11075819
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
1-phenylethyl 2-methyloctanoate
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dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
octan-3-yl benzoate
CID 12820016
hexane;[(E)-1-hydroxy-2,6-dimethylhept-1-en-4-yl] 3-hydroxy-2-phenylpropanoate
CID 144624388
1-phenylethyl 2-butyloctanoate
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CID 531678
butyl 2-phenyltetradecanoate
CID 70564720

Frequently Asked Questions

What is the IUPAC name of nonan-3-yl 3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide?
The IUPAC name of nonan-3-yl 3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide (CID 162337971) is nonan-3-yl 3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide.
What is the SMILES notation for nonan-3-yl 3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide?
The canonical SMILES for nonan-3-yl 3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide is Br.CCCCCCC(CC)OC(=O)C(CO)c1ccccc1.O.O.O.
What is the InChIKey of nonan-3-yl 3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide?
The InChIKey is RWYWHJGQOJJSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3.BrH.3H2O/c1-3-5-6-10-13-16(4-2)21-18(20)17(14-19)15-11-8-7-9-12-15;;;;/h7-9,11-12,16-17,19H,3-6,10,13-14H2,1-2H3;1H;3*1H2.
What are the key properties of nonan-3-yl 3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide?
nonan-3-yl 3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide has a molecular weight of 427.38 g/mol, XLogP of 2.16, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonan-3-yl 3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide is sourced from PubChem (CID 162337971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).