methyl (2R)-3-methyl-2-[[4-(3-methylbutoxy)phenyl]methyl]butanoate

C18H28O3 — CID 134353754

IUPACmethyl (2R)-3-methyl-2-[[4-(3-methylbutoxy)phenyl]methyl]butanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCC(C)C)cc1)C(C)C
InChIInChI=1S/C18H28O3/c1-13(2)10-11-21-16-8-6-15(7-9-16)12-17(14(3)4)18(19)20-5/h6-9,13-14,17H,10-12H2,1-5H3/t17-/m1/s1
InChIKeyNDMDAYDBLQFJMN-QGZVFWFLSA-N
MW292.42 g/mol
LogP4.10
Rot. Bonds8

About methyl (2R)-3-methyl-2-[[4-(3-methylbutoxy)phenyl]methyl]butanoate

methyl (2R)-3-methyl-2-[[4-(3-methylbutoxy)phenyl]methyl]butanoate (PubChem CID 134353754) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is methyl (2R)-3-methyl-2-[[4-(3-methylbutoxy)phenyl]methyl]butanoate.

Molecular Properties

Compound Namemethyl (2R)-3-methyl-2-[[4-(3-methylbutoxy)phenyl]methyl]butanoate
PubChem CID134353754
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Namemethyl (2R)-3-methyl-2-[[4-(3-methylbutoxy)phenyl]methyl]butanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCC(C)C)cc1)C(C)C
InChIInChI=1S/C18H28O3/c1-13(2)10-11-21-16-8-6-15(7-9-16)12-17(14(3)4)18(19)20-5/h6-9,13-14,17H,10-12H2,1-5H3/t17-/m1/s1
InChIKeyNDMDAYDBLQFJMN-QGZVFWFLSA-N
XLogP4.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride
CID 118157824
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
3-[4-(3-methylbutoxy)phenyl]propanoic acid
CID 167220539
2-[4-(3-methylbutoxy)phenyl]acetate
CID 6947053
2-(ethenylamino)-3-[4-(3-methylbutoxy)phenyl]propanamide
CID 143578893
1-(3-methylbutoxy)-4-[4-(2-methylpropyl)phenyl]benzene
CID 169289853
N-ethyl-1-[4-(3-methylbutoxy)phenyl]propan-2-amine
CID 115494877
methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate
CID 70875448
methyl (2S)-3-[4-(3-aminooxypropoxy)phenyl]-2-methylpropanoate
CID 59873641
1-ethyl-4-(3-methylbutoxy)benzene
CID 60722998
3-amino-2-methyl-N-[4-(3-methylbutoxy)phenyl]butanamide
CID 120501367
2-(4-aminophenyl)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 54795816

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-methyl-2-[[4-(3-methylbutoxy)phenyl]methyl]butanoate?
The IUPAC name of methyl (2R)-3-methyl-2-[[4-(3-methylbutoxy)phenyl]methyl]butanoate (CID 134353754) is methyl (2R)-3-methyl-2-[[4-(3-methylbutoxy)phenyl]methyl]butanoate.
What is the SMILES notation for methyl (2R)-3-methyl-2-[[4-(3-methylbutoxy)phenyl]methyl]butanoate?
The canonical SMILES for methyl (2R)-3-methyl-2-[[4-(3-methylbutoxy)phenyl]methyl]butanoate is COC(=O)[C@H](Cc1ccc(OCCC(C)C)cc1)C(C)C.
What is the InChIKey of methyl (2R)-3-methyl-2-[[4-(3-methylbutoxy)phenyl]methyl]butanoate?
The InChIKey is NDMDAYDBLQFJMN-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H28O3/c1-13(2)10-11-21-16-8-6-15(7-9-16)12-17(14(3)4)18(19)20-5/h6-9,13-14,17H,10-12H2,1-5H3/t17-/m1/s1.
What are the key properties of methyl (2R)-3-methyl-2-[[4-(3-methylbutoxy)phenyl]methyl]butanoate?
methyl (2R)-3-methyl-2-[[4-(3-methylbutoxy)phenyl]methyl]butanoate has a molecular weight of 292.42 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-methyl-2-[[4-(3-methylbutoxy)phenyl]methyl]butanoate is sourced from PubChem (CID 134353754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).