ethyl 3-hydroxy-5-methyl-3-phenyl-2-propan-2-ylhexanoate

C18H28O3 — CID 62396401

IUPACethyl 3-hydroxy-5-methyl-3-phenyl-2-propan-2-ylhexanoate
SMILESCCOC(=O)C(C(C)C)C(O)(CC(C)C)c1ccccc1
InChIInChI=1S/C18H28O3/c1-6-21-17(19)16(14(4)5)18(20,12-13(2)3)15-10-8-7-9-11-15/h7-11,13-14,16,20H,6,12H2,1-5H3
InChIKeyQBJUMIUDCBYFKR-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.76
Rot. Bonds7

About ethyl 3-hydroxy-5-methyl-3-phenyl-2-propan-2-ylhexanoate

ethyl 3-hydroxy-5-methyl-3-phenyl-2-propan-2-ylhexanoate (PubChem CID 62396401) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is ethyl 3-hydroxy-5-methyl-3-phenyl-2-propan-2-ylhexanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-5-methyl-3-phenyl-2-propan-2-ylhexanoate
PubChem CID62396401
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Nameethyl 3-hydroxy-5-methyl-3-phenyl-2-propan-2-ylhexanoate
SMILESCCOC(=O)C(C(C)C)C(O)(CC(C)C)c1ccccc1
InChIInChI=1S/C18H28O3/c1-6-21-17(19)16(14(4)5)18(20,12-13(2)3)15-10-8-7-9-11-15/h7-11,13-14,16,20H,6,12H2,1-5H3
InChIKeyQBJUMIUDCBYFKR-UHFFFAOYSA-N
XLogP3.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 3-hydroxy-5-methyl-3-phenyl-2-propan-2-ylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-hydroxy-4-methoxy-3-phenyl-2-propan-2-ylbutanoate
CID 103465940
methyl 2-ethyl-3-hydroxy-5-methyl-3-phenylhexanoate
CID 62394570
ethyl 3-(3-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoate
CID 62398382
2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid
CID 113360333
ethyl 2-chloro-3-hydroxy-3-phenylhex-5-enoate
CID 10778350
ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate
CID 11500207
ethyl 3-(dimethylamino)-5-methyl-3-phenylhexanoate
CID 64542234
ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62396402
ethyl 3-(ethylamino)-5-methyl-3-phenylhexanoate
CID 65233940
ethyl (2R)-2-(2-phenylpropan-2-ylamino)propanoate
CID 131738265
ethyl 3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62397972
(3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate
CID 69304839

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-5-methyl-3-phenyl-2-propan-2-ylhexanoate?
The IUPAC name of ethyl 3-hydroxy-5-methyl-3-phenyl-2-propan-2-ylhexanoate (CID 62396401) is ethyl 3-hydroxy-5-methyl-3-phenyl-2-propan-2-ylhexanoate.
What is the SMILES notation for ethyl 3-hydroxy-5-methyl-3-phenyl-2-propan-2-ylhexanoate?
The canonical SMILES for ethyl 3-hydroxy-5-methyl-3-phenyl-2-propan-2-ylhexanoate is CCOC(=O)C(C(C)C)C(O)(CC(C)C)c1ccccc1.
What is the InChIKey of ethyl 3-hydroxy-5-methyl-3-phenyl-2-propan-2-ylhexanoate?
The InChIKey is QBJUMIUDCBYFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-6-21-17(19)16(14(4)5)18(20,12-13(2)3)15-10-8-7-9-11-15/h7-11,13-14,16,20H,6,12H2,1-5H3.
What are the key properties of ethyl 3-hydroxy-5-methyl-3-phenyl-2-propan-2-ylhexanoate?
ethyl 3-hydroxy-5-methyl-3-phenyl-2-propan-2-ylhexanoate has a molecular weight of 292.42 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-5-methyl-3-phenyl-2-propan-2-ylhexanoate is sourced from PubChem (CID 62396401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).