ethyl 3-hydroxy-4-methoxy-3-phenyl-2-propan-2-ylbutanoate

C16H24O4 — CID 103465940

IUPACethyl 3-hydroxy-4-methoxy-3-phenyl-2-propan-2-ylbutanoate
SMILESCCOC(=O)C(C(C)C)C(O)(COC)c1ccccc1
InChIInChI=1S/C16H24O4/c1-5-20-15(17)14(12(2)3)16(18,11-19-4)13-9-7-6-8-10-13/h6-10,12,14,18H,5,11H2,1-4H3
InChIKeyAAXGAQSJZBJUMN-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.36
Rot. Bonds7

About ethyl 3-hydroxy-4-methoxy-3-phenyl-2-propan-2-ylbutanoate

ethyl 3-hydroxy-4-methoxy-3-phenyl-2-propan-2-ylbutanoate (PubChem CID 103465940) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-methoxy-3-phenyl-2-propan-2-ylbutanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-methoxy-3-phenyl-2-propan-2-ylbutanoate
PubChem CID103465940
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nameethyl 3-hydroxy-4-methoxy-3-phenyl-2-propan-2-ylbutanoate
SMILESCCOC(=O)C(C(C)C)C(O)(COC)c1ccccc1
InChIInChI=1S/C16H24O4/c1-5-20-15(17)14(12(2)3)16(18,11-19-4)13-9-7-6-8-10-13/h6-10,12,14,18H,5,11H2,1-4H3
InChIKeyAAXGAQSJZBJUMN-UHFFFAOYSA-N
XLogP2.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-hydroxy-5-methyl-3-phenyl-2-propan-2-ylhexanoate
CID 62396401
3-hydroxy-4-methoxy-2-methyl-3-phenylbutanoic acid
CID 103465941
1-methoxy-3-methyl-2-phenylpentan-2-ol
CID 103465659
ethyl 3-(3-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoate
CID 62398382
2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid
CID 113360333
ethyl 3-hydroxy-4,4-dimethoxy-3-methyl-2-propan-2-ylbutanoate
CID 66038601
ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate
CID 11500207
ethyl 2-chloro-3-hydroxy-3-phenylhex-5-enoate
CID 10778350
5-O-ethyl 1-O-methyl (2S,3S)-2-ethyl-3-hydroxy-3-phenylpentanedioate
CID 11716297
ethyl 2-(ethoxymethyl)-3-methoxy-2-phenylpropanoate
CID 142276862
ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62396402
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-methoxy-3-phenyl-2-propan-2-ylbutanoate?
The IUPAC name of ethyl 3-hydroxy-4-methoxy-3-phenyl-2-propan-2-ylbutanoate (CID 103465940) is ethyl 3-hydroxy-4-methoxy-3-phenyl-2-propan-2-ylbutanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-methoxy-3-phenyl-2-propan-2-ylbutanoate?
The canonical SMILES for ethyl 3-hydroxy-4-methoxy-3-phenyl-2-propan-2-ylbutanoate is CCOC(=O)C(C(C)C)C(O)(COC)c1ccccc1.
What is the InChIKey of ethyl 3-hydroxy-4-methoxy-3-phenyl-2-propan-2-ylbutanoate?
The InChIKey is AAXGAQSJZBJUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-20-15(17)14(12(2)3)16(18,11-19-4)13-9-7-6-8-10-13/h6-10,12,14,18H,5,11H2,1-4H3.
What are the key properties of ethyl 3-hydroxy-4-methoxy-3-phenyl-2-propan-2-ylbutanoate?
ethyl 3-hydroxy-4-methoxy-3-phenyl-2-propan-2-ylbutanoate has a molecular weight of 280.36 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-methoxy-3-phenyl-2-propan-2-ylbutanoate is sourced from PubChem (CID 103465940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).