2-(3-methoxy-3-methylbutoxy)-3-methylbenzoic acid

C14H20O4 — CID 103032563

IUPAC2-(3-methoxy-3-methylbutoxy)-3-methylbenzoic acid
SMILESCOC(C)(C)CCOc1c(C)cccc1C(=O)O
InChIInChI=1S/C14H20O4/c1-10-6-5-7-11(13(15)16)12(10)18-9-8-14(2,3)17-4/h5-7H,8-9H2,1-4H3,(H,15,16)
InChIKeyUPUHOYPBPCLTIO-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.89
Rot. Bonds6

About 2-(3-methoxy-3-methylbutoxy)-3-methylbenzoic acid

2-(3-methoxy-3-methylbutoxy)-3-methylbenzoic acid (PubChem CID 103032563) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(3-methoxy-3-methylbutoxy)-3-methylbenzoic acid.

Molecular Properties

Compound Name2-(3-methoxy-3-methylbutoxy)-3-methylbenzoic acid
PubChem CID103032563
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2-(3-methoxy-3-methylbutoxy)-3-methylbenzoic acid
SMILESCOC(C)(C)CCOc1c(C)cccc1C(=O)O
InChIInChI=1S/C14H20O4/c1-10-6-5-7-11(13(15)16)12(10)18-9-8-14(2,3)17-4/h5-7H,8-9H2,1-4H3,(H,15,16)
InChIKeyUPUHOYPBPCLTIO-UHFFFAOYSA-N
XLogP2.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-heptoxy-3-methylbenzoic acid
CID 54560597
2-(2-carboxy-2-methylpropoxy)-3-methylbenzoic acid
CID 112611861
2-[3-(dimethylamino)-3-oxopropoxy]-3-methylbenzoic acid
CID 54879270
3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61492457
carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
CID 175079027
CID 175079027
(3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate
CID 102978979
2-(3-hydroxy-3-methylbutoxy)-3-methoxybenzoic acid
CID 79359631
2-[(3-methoxy-3-methylbutoxy)methyl]benzoic acid
CID 106664742
2-(3,3-dimethylbutoxy)-3-ethoxybenzoic acid
CID 61481125
[4-(3-methoxy-3-methylbutoxy)-2-methylphenyl]boronic acid
CID 103034423
2-[(3,5-dimethylphenyl)methoxy]-3-methylbenzoic acid
CID 60911444

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-methylbutoxy)-3-methylbenzoic acid?
The IUPAC name of 2-(3-methoxy-3-methylbutoxy)-3-methylbenzoic acid (CID 103032563) is 2-(3-methoxy-3-methylbutoxy)-3-methylbenzoic acid.
What is the SMILES notation for 2-(3-methoxy-3-methylbutoxy)-3-methylbenzoic acid?
The canonical SMILES for 2-(3-methoxy-3-methylbutoxy)-3-methylbenzoic acid is COC(C)(C)CCOc1c(C)cccc1C(=O)O.
What is the InChIKey of 2-(3-methoxy-3-methylbutoxy)-3-methylbenzoic acid?
The InChIKey is UPUHOYPBPCLTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-10-6-5-7-11(13(15)16)12(10)18-9-8-14(2,3)17-4/h5-7H,8-9H2,1-4H3,(H,15,16).
What are the key properties of 2-(3-methoxy-3-methylbutoxy)-3-methylbenzoic acid?
2-(3-methoxy-3-methylbutoxy)-3-methylbenzoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-methylbutoxy)-3-methylbenzoic acid is sourced from PubChem (CID 103032563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).