2-(3-methylphenyl)-3-(1-oxaspiro[4.4]nonan-2-yl)propanoic acid

C18H24O3 — CID 102899325

IUPAC2-(3-methylphenyl)-3-(1-oxaspiro[4.4]nonan-2-yl)propanoic acid
SMILESCc1cccc(C(CC2CCC3(CCCC3)O2)C(=O)O)c1
InChIInChI=1S/C18H24O3/c1-13-5-4-6-14(11-13)16(17(19)20)12-15-7-10-18(21-15)8-2-3-9-18/h4-6,11,15-16H,2-3,7-10,12H2,1H3,(H,19,20)
InChIKeyZNHMURJGADNXJO-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.05
Rot. Bonds4

About 2-(3-methylphenyl)-3-(1-oxaspiro[4.4]nonan-2-yl)propanoic acid

2-(3-methylphenyl)-3-(1-oxaspiro[4.4]nonan-2-yl)propanoic acid (PubChem CID 102899325) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-(3-methylphenyl)-3-(1-oxaspiro[4.4]nonan-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-methylphenyl)-3-(1-oxaspiro[4.4]nonan-2-yl)propanoic acid
PubChem CID102899325
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name2-(3-methylphenyl)-3-(1-oxaspiro[4.4]nonan-2-yl)propanoic acid
SMILESCc1cccc(C(CC2CCC3(CCCC3)O2)C(=O)O)c1
InChIInChI=1S/C18H24O3/c1-13-5-4-6-14(11-13)16(17(19)20)12-15-7-10-18(21-15)8-2-3-9-18/h4-6,11,15-16H,2-3,7-10,12H2,1H3,(H,19,20)
InChIKeyZNHMURJGADNXJO-UHFFFAOYSA-N
XLogP4.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(3-methylphenyl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 102897573
1-(3-methylphenyl)-3-(1-oxaspiro[4.5]decan-2-yl)propan-2-amine
CID 102901771
2-methyl-3-(1-oxaspiro[4.4]nonan-2-yl)-1-phenylpropan-1-one
CID 102898959
2-(3-methylphenyl)-4-(oxolan-2-yl)butanoic acid
CID 79436331
2-(3-methylphenyl)-3-trimethylsilylpropanoic acid
CID 106322983
2-(3-bromo-2-methyl-3-phenylpropyl)-1-oxaspiro[4.5]decane
CID 102899979
3-(2,3-dihydro-1-benzothiophen-3-yl)-2-(3-methylphenyl)propanoic acid
CID 79431572
1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]ethanamine
CID 102901168
5-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102896216
diethyl 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)propanedioate
CID 102899337
5,5-dimethyl-2-(3-methylphenyl)hexanoic acid
CID 79437191
(2R)-4-methoxy-2-(3-methylphenyl)-4-oxobutanoic acid
CID 159328207

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-3-(1-oxaspiro[4.4]nonan-2-yl)propanoic acid?
The IUPAC name of 2-(3-methylphenyl)-3-(1-oxaspiro[4.4]nonan-2-yl)propanoic acid (CID 102899325) is 2-(3-methylphenyl)-3-(1-oxaspiro[4.4]nonan-2-yl)propanoic acid.
What is the SMILES notation for 2-(3-methylphenyl)-3-(1-oxaspiro[4.4]nonan-2-yl)propanoic acid?
The canonical SMILES for 2-(3-methylphenyl)-3-(1-oxaspiro[4.4]nonan-2-yl)propanoic acid is Cc1cccc(C(CC2CCC3(CCCC3)O2)C(=O)O)c1.
What is the InChIKey of 2-(3-methylphenyl)-3-(1-oxaspiro[4.4]nonan-2-yl)propanoic acid?
The InChIKey is ZNHMURJGADNXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-13-5-4-6-14(11-13)16(17(19)20)12-15-7-10-18(21-15)8-2-3-9-18/h4-6,11,15-16H,2-3,7-10,12H2,1H3,(H,19,20).
What are the key properties of 2-(3-methylphenyl)-3-(1-oxaspiro[4.4]nonan-2-yl)propanoic acid?
2-(3-methylphenyl)-3-(1-oxaspiro[4.4]nonan-2-yl)propanoic acid has a molecular weight of 288.39 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-3-(1-oxaspiro[4.4]nonan-2-yl)propanoic acid is sourced from PubChem (CID 102899325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).