3-(6-tert-butyl-3-methylidenecyclohexa-1,5-dien-1-yl)oxypropanoic acid

C14H20O3 — CID 67792312

IUPAC3-(6-tert-butyl-3-methylidenecyclohexa-1,5-dien-1-yl)oxypropanoic acid
SMILESC=C1C=C(OCCC(=O)O)C(C(C)(C)C)=CC1
InChIInChI=1S/C14H20O3/c1-10-5-6-11(14(2,3)4)12(9-10)17-8-7-13(15)16/h6,9H,1,5,7-8H2,2-4H3,(H,15,16)
InChIKeyBIAMFTDICBLFBW-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.29
Rot. Bonds4

About 3-(6-tert-butyl-3-methylidenecyclohexa-1,5-dien-1-yl)oxypropanoic acid

3-(6-tert-butyl-3-methylidenecyclohexa-1,5-dien-1-yl)oxypropanoic acid (PubChem CID 67792312) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-(6-tert-butyl-3-methylidenecyclohexa-1,5-dien-1-yl)oxypropanoic acid.

Molecular Properties

Compound Name3-(6-tert-butyl-3-methylidenecyclohexa-1,5-dien-1-yl)oxypropanoic acid
PubChem CID67792312
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-(6-tert-butyl-3-methylidenecyclohexa-1,5-dien-1-yl)oxypropanoic acid
SMILESC=C1C=C(OCCC(=O)O)C(C(C)(C)C)=CC1
InChIInChI=1S/C14H20O3/c1-10-5-6-11(14(2,3)4)12(9-10)17-8-7-13(15)16/h6,9H,1,5,7-8H2,2-4H3,(H,15,16)
InChIKeyBIAMFTDICBLFBW-UHFFFAOYSA-N
XLogP3.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(6-tert-butyl-3-methylidenecyclohexa-1,5-dien-1-yl)oxypropanoic acid?
The IUPAC name of 3-(6-tert-butyl-3-methylidenecyclohexa-1,5-dien-1-yl)oxypropanoic acid (CID 67792312) is 3-(6-tert-butyl-3-methylidenecyclohexa-1,5-dien-1-yl)oxypropanoic acid.
What is the SMILES notation for 3-(6-tert-butyl-3-methylidenecyclohexa-1,5-dien-1-yl)oxypropanoic acid?
The canonical SMILES for 3-(6-tert-butyl-3-methylidenecyclohexa-1,5-dien-1-yl)oxypropanoic acid is C=C1C=C(OCCC(=O)O)C(C(C)(C)C)=CC1.
What is the InChIKey of 3-(6-tert-butyl-3-methylidenecyclohexa-1,5-dien-1-yl)oxypropanoic acid?
The InChIKey is BIAMFTDICBLFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-10-5-6-11(14(2,3)4)12(9-10)17-8-7-13(15)16/h6,9H,1,5,7-8H2,2-4H3,(H,15,16).
What are the key properties of 3-(6-tert-butyl-3-methylidenecyclohexa-1,5-dien-1-yl)oxypropanoic acid?
3-(6-tert-butyl-3-methylidenecyclohexa-1,5-dien-1-yl)oxypropanoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-tert-butyl-3-methylidenecyclohexa-1,5-dien-1-yl)oxypropanoic acid is sourced from PubChem (CID 67792312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).