3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid

C16H22O3 — CID 115112941

IUPAC3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid
SMILESCOC1(Cc2cccc(C(C)(C)CC(=O)O)c2)CC1
InChIInChI=1S/C16H22O3/c1-15(2,11-14(17)18)13-6-4-5-12(9-13)10-16(19-3)7-8-16/h4-6,9H,7-8,10-11H2,1-3H3,(H,17,18)
InChIKeyHULDRRHLUHDCBW-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.16
Rot. Bonds6

About 3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid

3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid (PubChem CID 115112941) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid
PubChem CID115112941
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid
SMILESCOC1(Cc2cccc(C(C)(C)CC(=O)O)c2)CC1
InChIInChI=1S/C16H22O3/c1-15(2,11-14(17)18)13-6-4-5-12(9-13)10-16(19-3)7-8-16/h4-6,9H,7-8,10-11H2,1-3H3,(H,17,18)
InChIKeyHULDRRHLUHDCBW-UHFFFAOYSA-N
XLogP3.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-[(1-methoxycyclopropyl)methyl]phenyl]acetic acid
CID 117111536
3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-2,2-dimethylpropanoic acid
CID 117107914
3-methyl-3-[3-(2,2,2-trifluoroethyl)phenyl]butanoic acid
CID 117404449
1-[3-[(1-methoxycyclopropyl)methyl]phenyl]ethanone
CID 117112075
3-[3-(2-fluoropropyl)phenyl]-3-methylbutanoic acid
CID 117349432
1-[3-[(1-methoxycyclopropyl)methyl]phenyl]cyclobutane-1-carboxylic acid
CID 117114251
3-methyl-3-(3-phenylphenyl)butanoic acid
CID 117389329
3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid
CID 117357567
3-methyl-3-(3-propan-2-ylphenyl)butanoic acid
CID 117314732
3-[4-[(1-hydroxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid
CID 115112942
1-[3-[(1-methoxycyclopropyl)methyl]phenyl]propan-2-ol
CID 117114461
3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112565

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid (CID 115112941) is 3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid is COC1(Cc2cccc(C(C)(C)CC(=O)O)c2)CC1.
What is the InChIKey of 3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid?
The InChIKey is HULDRRHLUHDCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-15(2,11-14(17)18)13-6-4-5-12(9-13)10-16(19-3)7-8-16/h4-6,9H,7-8,10-11H2,1-3H3,(H,17,18).
What are the key properties of 3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid?
3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid has a molecular weight of 262.35 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 115112941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).