propan-2-yl 2-deuterio-3-hydroxy-2-phenylheptanoate

C16H24O3 — CID 10880002

IUPACpropan-2-yl 2-deuterio-3-hydroxy-2-phenylheptanoate
SMILES[2H]C(C(=O)OC(C)C)(c1ccccc1)C(O)CCCC
InChIInChI=1S/C16H24O3/c1-4-5-11-14(17)15(16(18)19-12(2)3)13-9-7-6-8-10-13/h6-10,12,14-15,17H,4-5,11H2,1-3H3/i15D
InChIKeyYETVGIUQYYCPHY-RWFJLFJASA-N
MW265.37 g/mol
LogP3.27
Rot. Bonds7

About propan-2-yl 2-deuterio-3-hydroxy-2-phenylheptanoate

propan-2-yl 2-deuterio-3-hydroxy-2-phenylheptanoate (PubChem CID 10880002) has the molecular formula C16H24O3 and a molecular weight of 265.37 g/mol. Its IUPAC name is propan-2-yl 2-deuterio-3-hydroxy-2-phenylheptanoate.

Molecular Properties

Compound Namepropan-2-yl 2-deuterio-3-hydroxy-2-phenylheptanoate
PubChem CID10880002
Molecular FormulaC16H24O3
Molecular Weight265.37 g/mol
Exact Mass265.18
IUPAC Namepropan-2-yl 2-deuterio-3-hydroxy-2-phenylheptanoate
SMILES[2H]C(C(=O)OC(C)C)(c1ccccc1)C(O)CCCC
InChIInChI=1S/C16H24O3/c1-4-5-11-14(17)15(16(18)19-12(2)3)13-9-7-6-8-10-13/h6-10,12,14-15,17H,4-5,11H2,1-3H3/i15D
InChIKeyYETVGIUQYYCPHY-RWFJLFJASA-N
XLogP3.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 2-phenylheptanoate
CID 11075819
(2R)-2-phenylheptan-3-ol
CID 91322845
ethane;propan-2-yl 2-phenylpentanoate
CID 145424000
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
methyl (2S,3S)-3-hydroxy-2-[(1S)-1-phenylethyl]octanoate
CID 15605723
[(1S)-1-phenylpentyl] acetate
CID 12651064
3-hydroxy-2-phenyloctanamide
CID 70389819
dibutyl 2-[(2R)-2-phenylpropylidene]propanedioate
CID 102597585
1-phenylethyl 2-butyloctanoate
CID 129279140
[(2S,3R)-3-[(2R)-2-methoxy-2-phenylacetyl]oxyheptan-2-yl] (2R)-2-methoxy-2-phenylacetate
CID 11418945
(1S)-1-phenylpentan-1-ol
CID 6992754
propan-2-yl 4-hydroxy-2-phenylbutanoate
CID 145423942

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-deuterio-3-hydroxy-2-phenylheptanoate?
The IUPAC name of propan-2-yl 2-deuterio-3-hydroxy-2-phenylheptanoate (CID 10880002) is propan-2-yl 2-deuterio-3-hydroxy-2-phenylheptanoate.
What is the SMILES notation for propan-2-yl 2-deuterio-3-hydroxy-2-phenylheptanoate?
The canonical SMILES for propan-2-yl 2-deuterio-3-hydroxy-2-phenylheptanoate is [2H]C(C(=O)OC(C)C)(c1ccccc1)C(O)CCCC.
What is the InChIKey of propan-2-yl 2-deuterio-3-hydroxy-2-phenylheptanoate?
The InChIKey is YETVGIUQYYCPHY-RWFJLFJASA-N. The full InChI is InChI=1S/C16H24O3/c1-4-5-11-14(17)15(16(18)19-12(2)3)13-9-7-6-8-10-13/h6-10,12,14-15,17H,4-5,11H2,1-3H3/i15D.
What are the key properties of propan-2-yl 2-deuterio-3-hydroxy-2-phenylheptanoate?
propan-2-yl 2-deuterio-3-hydroxy-2-phenylheptanoate has a molecular weight of 265.37 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-deuterio-3-hydroxy-2-phenylheptanoate is sourced from PubChem (CID 10880002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).