1-ethynyl-3,3-dimethyl-1,2-dihydroindene

C13H14 — CID 142633929

IUPAC1-ethynyl-3,3-dimethyl-1,2-dihydroindene
SMILESC#CC1CC(C)(C)c2ccccc21
InChIInChI=1S/C13H14/c1-4-10-9-13(2,3)12-8-6-5-7-11(10)12/h1,5-8,10H,9H2,2-3H3
InChIKeyXOMOOUYMXBOIHV-UHFFFAOYSA-N
MW170.25 g/mol
LogP3.08
Rot. Bonds

About 1-ethynyl-3,3-dimethyl-1,2-dihydroindene

1-ethynyl-3,3-dimethyl-1,2-dihydroindene (PubChem CID 142633929) has the molecular formula C13H14 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1-ethynyl-3,3-dimethyl-1,2-dihydroindene.

Molecular Properties

Compound Name1-ethynyl-3,3-dimethyl-1,2-dihydroindene
PubChem CID142633929
Molecular FormulaC13H14
Molecular Weight170.25 g/mol
Exact Mass170.11
IUPAC Name1-ethynyl-3,3-dimethyl-1,2-dihydroindene
SMILESC#CC1CC(C)(C)c2ccccc21
InChIInChI=1S/C13H14/c1-4-10-9-13(2,3)12-8-6-5-7-11(10)12/h1,5-8,10H,9H2,2-3H3
InChIKeyXOMOOUYMXBOIHV-UHFFFAOYSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-ethyl-3,3-dimethyl-1,2-dihydroindene
CID 149388783
3,3-dimethyl-1-[(Z)-prop-1-enyl]-1,2-dihydroindene
CID 144661541
1-ethoxy-3,3-dimethyl-1,2-dihydroindene
CID 135037785
4,4-dimethyl-1,2a,3,8b-tetrahydrocyclobuta[a]naphthalen-2-one
CID 81421411
1-amino-4,4-dimethyl-2,3-dihydro-1H-naphthalene-2-carboxylic acid
CID 66351408
(2R)-2-amino-N-(3,3-dimethyl-1,2-dihydroinden-1-yl)propanamide
CID 120873256
(2R)-1,1,2,4,4-pentamethyl-2,3-dihydronaphthalene
CID 177097652
4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122007144
(1R)-1-(1,15-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)prop-2-yn-1-ol
CID 102163420
1-ethyl-4,4-dimethyl-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]naphthalen-2-amine
CID 81421665
2-(3,3-dimethyl-1,2-dihydroinden-1-yl)-N-methylacetamide
CID 82079114
4,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5-oxide
CID 66227169

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3,3-dimethyl-1,2-dihydroindene?
The IUPAC name of 1-ethynyl-3,3-dimethyl-1,2-dihydroindene (CID 142633929) is 1-ethynyl-3,3-dimethyl-1,2-dihydroindene.
What is the SMILES notation for 1-ethynyl-3,3-dimethyl-1,2-dihydroindene?
The canonical SMILES for 1-ethynyl-3,3-dimethyl-1,2-dihydroindene is C#CC1CC(C)(C)c2ccccc21.
What is the InChIKey of 1-ethynyl-3,3-dimethyl-1,2-dihydroindene?
The InChIKey is XOMOOUYMXBOIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14/c1-4-10-9-13(2,3)12-8-6-5-7-11(10)12/h1,5-8,10H,9H2,2-3H3.
What are the key properties of 1-ethynyl-3,3-dimethyl-1,2-dihydroindene?
1-ethynyl-3,3-dimethyl-1,2-dihydroindene has a molecular weight of 170.25 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3,3-dimethyl-1,2-dihydroindene is sourced from PubChem (CID 142633929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).