trans-(1S,3S)-3-(3-hydroxy-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C13H16O4 — CID 178199478

IUPACtrans-(1S,3S)-3-(3-hydroxy-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1ccc([C@H]2[C@H](C(=O)O)C2(C)C)cc1O
InChIInChI=1S/C13H16O4/c1-13(2)10(11(13)12(15)16)7-4-5-9(17-3)8(14)6-7/h4-6,10-11,14H,1-3H3,(H,15,16)/t10-,11+/m0/s1
InChIKeyNNWJBJFOQCAHBU-WDEREUQCSA-N
MW236.27 g/mol
LogP2.22
Rot. Bonds3

About trans-(1S,3S)-3-(3-hydroxy-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3S)-3-(3-hydroxy-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 178199478) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is trans-(1S,3S)-3-(3-hydroxy-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-(3-hydroxy-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID178199478
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nametrans-(1S,3S)-3-(3-hydroxy-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1ccc([C@H]2[C@H](C(=O)O)C2(C)C)cc1O
InChIInChI=1S/C13H16O4/c1-13(2)10(11(13)12(15)16)7-4-5-9(17-3)8(14)6-7/h4-6,10-11,14H,1-3H3,(H,15,16)/t10-,11+/m0/s1
InChIKeyNNWJBJFOQCAHBU-WDEREUQCSA-N
XLogP2.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(3-hydroxy-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-(3-hydroxy-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 178199478) is trans-(1S,3S)-3-(3-hydroxy-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-(3-hydroxy-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-(3-hydroxy-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is COc1ccc([C@H]2[C@H](C(=O)O)C2(C)C)cc1O.
What is the InChIKey of trans-(1S,3S)-3-(3-hydroxy-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is NNWJBJFOQCAHBU-WDEREUQCSA-N. The full InChI is InChI=1S/C13H16O4/c1-13(2)10(11(13)12(15)16)7-4-5-9(17-3)8(14)6-7/h4-6,10-11,14H,1-3H3,(H,15,16)/t10-,11+/m0/s1.
What are the key properties of trans-(1S,3S)-3-(3-hydroxy-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-(3-hydroxy-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-(3-hydroxy-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 178199478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).