2-[(3aS,7aS)-2,7,7-trimethyl-4,5,6,7a-tetrahydro-3H-inden-3a-yl]acetic acid

C14H22O2 — CID 11160387

IUPAC2-[(3aS,7aS)-2,7,7-trimethyl-4,5,6,7a-tetrahydro-3H-inden-3a-yl]acetic acid
SMILESCC1=C[C@H]2C(C)(C)CCC[C@@]2(CC(=O)O)C1
InChIInChI=1S/C14H22O2/c1-10-7-11-13(2,3)5-4-6-14(11,8-10)9-12(15)16/h7,11H,4-6,8-9H2,1-3H3,(H,15,16)/t11-,14-/m0/s1
InChIKeyOMGJXCYXPDFHAA-FZMZJTMJSA-N
MW222.33 g/mol
LogP3.62
Rot. Bonds2

About 2-[(3aS,7aS)-2,7,7-trimethyl-4,5,6,7a-tetrahydro-3H-inden-3a-yl]acetic acid

2-[(3aS,7aS)-2,7,7-trimethyl-4,5,6,7a-tetrahydro-3H-inden-3a-yl]acetic acid (PubChem CID 11160387) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-[(3aS,7aS)-2,7,7-trimethyl-4,5,6,7a-tetrahydro-3H-inden-3a-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aS,7aS)-2,7,7-trimethyl-4,5,6,7a-tetrahydro-3H-inden-3a-yl]acetic acid
PubChem CID11160387
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-[(3aS,7aS)-2,7,7-trimethyl-4,5,6,7a-tetrahydro-3H-inden-3a-yl]acetic acid
SMILESCC1=C[C@H]2C(C)(C)CCC[C@@]2(CC(=O)O)C1
InChIInChI=1S/C14H22O2/c1-10-7-11-13(2,3)5-4-6-14(11,8-10)9-12(15)16/h7,11H,4-6,8-9H2,1-3H3,(H,15,16)/t11-,14-/m0/s1
InChIKeyOMGJXCYXPDFHAA-FZMZJTMJSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 163867526
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CID 14430850
2-[1-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]cyclobutyl]acetic acid
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2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]acetic acid
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2-[1-(3-ethylsulfanylpropanoylamino)cyclobutyl]acetic acid
CID 115730896
9-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,8,9-hexahydrobenzo[7]annulen-7-one
CID 85167508
(1R,4R,4aS)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol
CID 11368827
[(1S)-3,5,5-trimethylcyclopent-2-en-1-yl]methanol
CID 167184957
2-(2-hydroxy-1,2-dimethylcyclopentyl)acetic acid
CID 130647860
2-[1-[3-(3,5-dimethylphenyl)propanoylamino]cyclobutyl]acetic acid
CID 120522116
(1S,2R,6S,7S,8R,9R,11R)-6-(hydroxymethyl)-2,6,9-trimethyltricyclo[5.4.0.02,9]undecane-8,11-diol
CID 98050236
2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-2,7,7-trimethyl-4,5,6,7a-tetrahydro-3H-inden-3a-yl]acetic acid?
The IUPAC name of 2-[(3aS,7aS)-2,7,7-trimethyl-4,5,6,7a-tetrahydro-3H-inden-3a-yl]acetic acid (CID 11160387) is 2-[(3aS,7aS)-2,7,7-trimethyl-4,5,6,7a-tetrahydro-3H-inden-3a-yl]acetic acid.
What is the SMILES notation for 2-[(3aS,7aS)-2,7,7-trimethyl-4,5,6,7a-tetrahydro-3H-inden-3a-yl]acetic acid?
The canonical SMILES for 2-[(3aS,7aS)-2,7,7-trimethyl-4,5,6,7a-tetrahydro-3H-inden-3a-yl]acetic acid is CC1=C[C@H]2C(C)(C)CCC[C@@]2(CC(=O)O)C1.
What is the InChIKey of 2-[(3aS,7aS)-2,7,7-trimethyl-4,5,6,7a-tetrahydro-3H-inden-3a-yl]acetic acid?
The InChIKey is OMGJXCYXPDFHAA-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H22O2/c1-10-7-11-13(2,3)5-4-6-14(11,8-10)9-12(15)16/h7,11H,4-6,8-9H2,1-3H3,(H,15,16)/t11-,14-/m0/s1.
What are the key properties of 2-[(3aS,7aS)-2,7,7-trimethyl-4,5,6,7a-tetrahydro-3H-inden-3a-yl]acetic acid?
2-[(3aS,7aS)-2,7,7-trimethyl-4,5,6,7a-tetrahydro-3H-inden-3a-yl]acetic acid has a molecular weight of 222.33 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aS)-2,7,7-trimethyl-4,5,6,7a-tetrahydro-3H-inden-3a-yl]acetic acid is sourced from PubChem (CID 11160387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).