1-[(2R)-but-3-yn-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

C13H20 — CID 141003343

IUPAC1-[(2R)-but-3-yn-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESC#C[C@H](C)C1CCC2CCCCC21
InChIInChI=1S/C13H20/c1-3-10(2)12-9-8-11-6-4-5-7-13(11)12/h1,10-13H,4-9H2,2H3/t10-,11?,12?,13?/m0/s1
InChIKeyXKQSWVQZHMGZRP-DCNVRKPOSA-N
MW176.30 g/mol
LogP3.47
Rot. Bonds1

About 1-[(2R)-but-3-yn-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

1-[(2R)-but-3-yn-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (PubChem CID 141003343) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 1-[(2R)-but-3-yn-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.

Molecular Properties

Compound Name1-[(2R)-but-3-yn-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
PubChem CID141003343
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name1-[(2R)-but-3-yn-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESC#C[C@H](C)C1CCC2CCCCC21
InChIInChI=1S/C13H20/c1-3-10(2)12-9-8-11-6-4-5-7-13(11)12/h1,10-13H,4-9H2,2H3/t10-,11?,12?,13?/m0/s1
InChIKeyXKQSWVQZHMGZRP-DCNVRKPOSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[(2R)-but-3-yn-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene with MolForge

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Related Compounds

1-methyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 142470319
N-but-3-yn-2-yl-2-cyclohexylcyclohexan-1-amine
CID 114414930
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanethiol
CID 166754700
but-3-yn-2-ylcyclobutane
CID 123211924
(14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene;propan-2-ol
CID 156740925
1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methane
CID 159429380
1-cyclohexyl-4-(1-cyclohexylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 140664709
(1R,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 59207141
(3aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 134864690
(1R,3aS,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 12701541
(2-cyclopropylcyclobutyl)cyclopentane
CID 54374966
5-cyclohexyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 59124996

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-but-3-yn-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The IUPAC name of 1-[(2R)-but-3-yn-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (CID 141003343) is 1-[(2R)-but-3-yn-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.
What is the SMILES notation for 1-[(2R)-but-3-yn-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The canonical SMILES for 1-[(2R)-but-3-yn-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is C#C[C@H](C)C1CCC2CCCCC21.
What is the InChIKey of 1-[(2R)-but-3-yn-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The InChIKey is XKQSWVQZHMGZRP-DCNVRKPOSA-N. The full InChI is InChI=1S/C13H20/c1-3-10(2)12-9-8-11-6-4-5-7-13(11)12/h1,10-13H,4-9H2,2H3/t10-,11?,12?,13?/m0/s1.
What are the key properties of 1-[(2R)-but-3-yn-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
1-[(2R)-but-3-yn-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene has a molecular weight of 176.30 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-but-3-yn-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is sourced from PubChem (CID 141003343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).