2-(2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl)acetic acid

C13H18O3 — CID 5236014

IUPAC2-(2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl)acetic acid
SMILESC=C1C(=O)CC2CC(C)(C)CC12CC(=O)O
InChIInChI=1S/C13H18O3/c1-8-10(14)4-9-5-12(2,3)7-13(8,9)6-11(15)16/h9H,1,4-7H2,2-3H3,(H,15,16)
InChIKeyFIJIMKNAIFQRED-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.41
Rot. Bonds2

About 2-(2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl)acetic acid

2-(2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl)acetic acid (PubChem CID 5236014) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-(2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl)acetic acid.

Molecular Properties

Compound Name2-(2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl)acetic acid
PubChem CID5236014
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-(2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl)acetic acid
SMILESC=C1C(=O)CC2CC(C)(C)CC12CC(=O)O
InChIInChI=1S/C13H18O3/c1-8-10(14)4-9-5-12(2,3)7-13(8,9)6-11(15)16/h9H,1,4-7H2,2-3H3,(H,15,16)
InChIKeyFIJIMKNAIFQRED-UHFFFAOYSA-N
XLogP2.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Terrecyclic acid A
CID 14807158
(1S,5R,6S,9R)-11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
CID 14807156
Subergorgic Acid
CID 11054000
11,11-Dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
CID 5148579
Lfksrwrszvclfj-cpwyhzlmsa-
CID 13917014
(1S,4S,5S)-8-methyl-9-oxo-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid
CID 155548236
(-)-Terrecyclic acid A
CID 339487
(3As,4r,7r,7ar)-9,9-dimethyl-3-methylidene-2-oxooctahydro-3a,7-ethanoindene-4-carboxylic acid
CID 128477
(1R,5R,6R,9R)-11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid
CID 162890193
Suberogorgin
CID 176150
2,5,9-Trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid
CID 5321540
6-Methyl-6-[2-(trifluoromethyl)prop-2-enoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 143707624

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl)acetic acid?
The IUPAC name of 2-(2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl)acetic acid (CID 5236014) is 2-(2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl)acetic acid.
What is the SMILES notation for 2-(2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl)acetic acid?
The canonical SMILES for 2-(2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl)acetic acid is C=C1C(=O)CC2CC(C)(C)CC12CC(=O)O.
What is the InChIKey of 2-(2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl)acetic acid?
The InChIKey is FIJIMKNAIFQRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-8-10(14)4-9-5-12(2,3)7-13(8,9)6-11(15)16/h9H,1,4-7H2,2-3H3,(H,15,16).
What are the key properties of 2-(2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl)acetic acid?
2-(2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl)acetic acid has a molecular weight of 222.28 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl)acetic acid is sourced from PubChem (CID 5236014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).