3-[4-[(3,3-dimethylcyclodecyl)methoxy]phenyl]propanoic acid

C22H34O3 — CID 143797232

IUPAC3-[4-[(3,3-dimethylcyclodecyl)methoxy]phenyl]propanoic acid
SMILESCC1(C)CCCCCCCC(COc2ccc(CCC(=O)O)cc2)C1
InChIInChI=1S/C22H34O3/c1-22(2)15-7-5-3-4-6-8-19(16-22)17-25-20-12-9-18(10-13-20)11-14-21(23)24/h9-10,12-13,19H,3-8,11,14-17H2,1-2H3,(H,23,24)
InChIKeyRVBVCZPHRXWDLJ-UHFFFAOYSA-N
MW346.51 g/mol
LogP5.86
Rot. Bonds6

About 3-[4-[(3,3-dimethylcyclodecyl)methoxy]phenyl]propanoic acid

3-[4-[(3,3-dimethylcyclodecyl)methoxy]phenyl]propanoic acid (PubChem CID 143797232) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 3-[4-[(3,3-dimethylcyclodecyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3,3-dimethylcyclodecyl)methoxy]phenyl]propanoic acid
PubChem CID143797232
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name3-[4-[(3,3-dimethylcyclodecyl)methoxy]phenyl]propanoic acid
SMILESCC1(C)CCCCCCCC(COc2ccc(CCC(=O)O)cc2)C1
InChIInChI=1S/C22H34O3/c1-22(2)15-7-5-3-4-6-8-19(16-22)17-25-20-12-9-18(10-13-20)11-14-21(23)24/h9-10,12-13,19H,3-8,11,14-17H2,1-2H3,(H,23,24)
InChIKeyRVBVCZPHRXWDLJ-UHFFFAOYSA-N
XLogP5.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 25019180
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CID 119172965
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CID 113369507
1-(cyclohexylmethoxy)-4-ethylbenzene
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(4-ethylphenoxy)methylcycloheptane
CID 142027305
3-[4-[(2-oxopiperidin-4-yl)methoxy]phenyl]propanoic acid
CID 117095209
3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]phenyl]propanoic acid
CID 139480413
1-(cyclohexylmethoxy)-4-(2-methylpropyl)benzene
CID 66792626
4-[4-(oxiran-2-ylmethoxy)phenyl]butanoic acid
CID 175189091
4-[4-[[(1-methylcycloheptanecarbonyl)amino]methyl]phenoxy]butanoic acid
CID 120527502
3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid
CID 20986252
methyl (2S)-3-[4-(cyclohexylmethoxy)phenyl]-2-[[2-(2-phenylethyl)benzoyl]amino]propanoate
CID 70123177

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,3-dimethylcyclodecyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(3,3-dimethylcyclodecyl)methoxy]phenyl]propanoic acid (CID 143797232) is 3-[4-[(3,3-dimethylcyclodecyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3,3-dimethylcyclodecyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3,3-dimethylcyclodecyl)methoxy]phenyl]propanoic acid is CC1(C)CCCCCCCC(COc2ccc(CCC(=O)O)cc2)C1.
What is the InChIKey of 3-[4-[(3,3-dimethylcyclodecyl)methoxy]phenyl]propanoic acid?
The InChIKey is RVBVCZPHRXWDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-22(2)15-7-5-3-4-6-8-19(16-22)17-25-20-12-9-18(10-13-20)11-14-21(23)24/h9-10,12-13,19H,3-8,11,14-17H2,1-2H3,(H,23,24).
What are the key properties of 3-[4-[(3,3-dimethylcyclodecyl)methoxy]phenyl]propanoic acid?
3-[4-[(3,3-dimethylcyclodecyl)methoxy]phenyl]propanoic acid has a molecular weight of 346.51 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,3-dimethylcyclodecyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 143797232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).