5-ethynyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene

C13H20 — CID 143139485

IUPAC5-ethynyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
SMILESC#CC1CCCCC2CCCCC12
InChIInChI=1S/C13H20/c1-2-11-7-3-4-8-12-9-5-6-10-13(11)12/h1,11-13H,3-10H2
InChIKeyWLSTUXKGZOZCKK-UHFFFAOYSA-N
MW176.30 g/mol
LogP3.62
Rot. Bonds

About 5-ethynyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene

5-ethynyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene (PubChem CID 143139485) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 5-ethynyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene.

Molecular Properties

Compound Name5-ethynyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
PubChem CID143139485
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name5-ethynyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
SMILESC#CC1CCCCC2CCCCC12
InChIInChI=1S/C13H20/c1-2-11-7-3-4-8-12-9-5-6-10-13(11)12/h1,11-13H,3-10H2
InChIKeyWLSTUXKGZOZCKK-UHFFFAOYSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-ethynyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(But-3-yn-2-yl)cyclohexane
CID 54488815
(Prop-2-yn-1-yl)cycloheptane
CID 19757507
1,2-Di(prop-2-ynyl)cyclohexane
CID 556396
Decahydro-1H-benzo[a]cycloheptene
CID 524793
trans-Bicyclo[5.4.0]undecane
CID 91694371
cis-Bicyclo[5.4.0]undecane
CID 6427701
(+/-)-1-Ethynylbicyclo[4.1.0]heptane
CID 15856651
1,2-Diethynylcyclohexane
CID 76541285
Bicyclo[9.4.0]pentadeca-2,9-diyne
CID 134978450
8-Cyclohexyloct-1-yne
CID 19817971
3-Cyclohexylcycloheptyne
CID 21224661
Hex-5-ynylcyclohexane
CID 57172741

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene?
The IUPAC name of 5-ethynyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene (CID 143139485) is 5-ethynyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene.
What is the SMILES notation for 5-ethynyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene?
The canonical SMILES for 5-ethynyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene is C#CC1CCCCC2CCCCC12.
What is the InChIKey of 5-ethynyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene?
The InChIKey is WLSTUXKGZOZCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-2-11-7-3-4-8-12-9-5-6-10-13(11)12/h1,11-13H,3-10H2.
What are the key properties of 5-ethynyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene?
5-ethynyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene has a molecular weight of 176.30 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene is sourced from PubChem (CID 143139485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).