2-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)acetic acid

C11H16O2 — CID 89159187

IUPAC2-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)acetic acid
SMILESCC1C=C(CC(=O)O)C=CC1(C)C
InChIInChI=1S/C11H16O2/c1-8-6-9(7-10(12)13)4-5-11(8,2)3/h4-6,8H,7H2,1-3H3,(H,12,13)
InChIKeyIDBSFADUWVDLHB-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.62
Rot. Bonds2

About 2-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)acetic acid

2-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)acetic acid (PubChem CID 89159187) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)acetic acid
PubChem CID89159187
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)acetic acid
SMILESCC1C=C(CC(=O)O)C=CC1(C)C
InChIInChI=1S/C11H16O2/c1-8-6-9(7-10(12)13)4-5-11(8,2)3/h4-6,8H,7H2,1-3H3,(H,12,13)
InChIKeyIDBSFADUWVDLHB-UHFFFAOYSA-N
XLogP2.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)acetic acid?
The IUPAC name of 2-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)acetic acid (CID 89159187) is 2-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)acetic acid.
What is the SMILES notation for 2-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)acetic acid?
The canonical SMILES for 2-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)acetic acid is CC1C=C(CC(=O)O)C=CC1(C)C.
What is the InChIKey of 2-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)acetic acid?
The InChIKey is IDBSFADUWVDLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8-6-9(7-10(12)13)4-5-11(8,2)3/h4-6,8H,7H2,1-3H3,(H,12,13).
What are the key properties of 2-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)acetic acid?
2-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)acetic acid has a molecular weight of 180.25 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4-trimethylcyclohexa-1,5-dien-1-yl)acetic acid is sourced from PubChem (CID 89159187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).