4,4-dimethyl-2-(3-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid

C18H26O3 — CID 81013879

IUPAC4,4-dimethyl-2-(3-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid
SMILESCC(C)Oc1cccc(C2CC(C)(C)CCC2C(=O)O)c1
InChIInChI=1S/C18H26O3/c1-12(2)21-14-7-5-6-13(10-14)16-11-18(3,4)9-8-15(16)17(19)20/h5-7,10,12,15-16H,8-9,11H2,1-4H3,(H,19,20)
InChIKeyMWWSIKRUUKLRKM-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.47
Rot. Bonds4

About 4,4-dimethyl-2-(3-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid

4,4-dimethyl-2-(3-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid (PubChem CID 81013879) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 4,4-dimethyl-2-(3-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-(3-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid
PubChem CID81013879
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name4,4-dimethyl-2-(3-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid
SMILESCC(C)Oc1cccc(C2CC(C)(C)CCC2C(=O)O)c1
InChIInChI=1S/C18H26O3/c1-12(2)21-14-7-5-6-13(10-14)16-11-18(3,4)9-8-15(16)17(19)20/h5-7,10,12,15-16H,8-9,11H2,1-4H3,(H,19,20)
InChIKeyMWWSIKRUUKLRKM-UHFFFAOYSA-N
XLogP4.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(3-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4,4-dimethyl-2-(3-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid (CID 81013879) is 4,4-dimethyl-2-(3-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4,4-dimethyl-2-(3-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4,4-dimethyl-2-(3-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid is CC(C)Oc1cccc(C2CC(C)(C)CCC2C(=O)O)c1.
What is the InChIKey of 4,4-dimethyl-2-(3-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is MWWSIKRUUKLRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-12(2)21-14-7-5-6-13(10-14)16-11-18(3,4)9-8-15(16)17(19)20/h5-7,10,12,15-16H,8-9,11H2,1-4H3,(H,19,20).
What are the key properties of 4,4-dimethyl-2-(3-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid?
4,4-dimethyl-2-(3-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 290.40 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(3-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 81013879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).