3-tert-butyl-6-methyl-4-phenylmethoxycyclohexa-1,3-diene-1-carboxylic acid

C19H24O3 — CID 59453140

IUPAC3-tert-butyl-6-methyl-4-phenylmethoxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1CC(OCc2ccccc2)=C(C(C)(C)C)C=C1C(=O)O
InChIInChI=1S/C19H24O3/c1-13-10-17(22-12-14-8-6-5-7-9-14)16(19(2,3)4)11-15(13)18(20)21/h5-9,11,13H,10,12H2,1-4H3,(H,20,21)
InChIKeyPRQSBIGNROKEIR-UHFFFAOYSA-N
MW300.40 g/mol
LogP4.55
Rot. Bonds4

About 3-tert-butyl-6-methyl-4-phenylmethoxycyclohexa-1,3-diene-1-carboxylic acid

3-tert-butyl-6-methyl-4-phenylmethoxycyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 59453140) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-tert-butyl-6-methyl-4-phenylmethoxycyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-6-methyl-4-phenylmethoxycyclohexa-1,3-diene-1-carboxylic acid
PubChem CID59453140
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name3-tert-butyl-6-methyl-4-phenylmethoxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1CC(OCc2ccccc2)=C(C(C)(C)C)C=C1C(=O)O
InChIInChI=1S/C19H24O3/c1-13-10-17(22-12-14-8-6-5-7-9-14)16(19(2,3)4)11-15(13)18(20)21/h5-9,11,13H,10,12H2,1-4H3,(H,20,21)
InChIKeyPRQSBIGNROKEIR-UHFFFAOYSA-N
XLogP4.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-methyl-4-phenylmethoxycyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 3-tert-butyl-6-methyl-4-phenylmethoxycyclohexa-1,3-diene-1-carboxylic acid (CID 59453140) is 3-tert-butyl-6-methyl-4-phenylmethoxycyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-6-methyl-4-phenylmethoxycyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 3-tert-butyl-6-methyl-4-phenylmethoxycyclohexa-1,3-diene-1-carboxylic acid is CC1CC(OCc2ccccc2)=C(C(C)(C)C)C=C1C(=O)O.
What is the InChIKey of 3-tert-butyl-6-methyl-4-phenylmethoxycyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is PRQSBIGNROKEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3/c1-13-10-17(22-12-14-8-6-5-7-9-14)16(19(2,3)4)11-15(13)18(20)21/h5-9,11,13H,10,12H2,1-4H3,(H,20,21).
What are the key properties of 3-tert-butyl-6-methyl-4-phenylmethoxycyclohexa-1,3-diene-1-carboxylic acid?
3-tert-butyl-6-methyl-4-phenylmethoxycyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 300.40 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-methyl-4-phenylmethoxycyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 59453140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).