5-(4-methylpent-4-en-2-ynyl)bicyclo[2.2.1]hept-2-ene

C13H16 — CID 3614488

IUPAC5-(4-methylpent-4-en-2-ynyl)bicyclo[2.2.1]hept-2-ene
SMILESC=C(C)C#CCC1CC2C=CC1C2
InChIInChI=1S/C13H16/c1-10(2)4-3-5-12-8-11-6-7-13(12)9-11/h6-7,11-13H,1,5,8-9H2,2H3
InChIKeyTUKHEPVOIMOJSK-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.17
Rot. Bonds1

About 5-(4-methylpent-4-en-2-ynyl)bicyclo[2.2.1]hept-2-ene

5-(4-methylpent-4-en-2-ynyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 3614488) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 5-(4-methylpent-4-en-2-ynyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-(4-methylpent-4-en-2-ynyl)bicyclo[2.2.1]hept-2-ene
PubChem CID3614488
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name5-(4-methylpent-4-en-2-ynyl)bicyclo[2.2.1]hept-2-ene
SMILESC=C(C)C#CCC1CC2C=CC1C2
InChIInChI=1S/C13H16/c1-10(2)4-3-5-12-8-11-6-7-13(12)9-11/h6-7,11-13H,1,5,8-9H2,2H3
InChIKeyTUKHEPVOIMOJSK-UHFFFAOYSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol
CID 98153361
(1S,4S,5R)-5-ethylbicyclo[2.2.1]hept-2-ene
CID 96570682
5-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 160903518
2-bicyclo[2.2.1]hept-5-enylmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 69299162
5-(2-methylpropyl)bicyclo[2.2.1]hept-2-ene
CID 21079931
5-prop-1-en-2-ylbicyclo[2.2.1]hept-2-ene
CID 158918513
N-[[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]acetamide
CID 130645148
1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylpropan-2-ol
CID 58388555
5-(2-ethylidene-5-methylhept-4-enyl)bicyclo[2.2.1]hept-2-ene
CID 54543469
3-[4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-2-ynoxy]propanenitrile
CID 100910742
(1S,4R,5S)-5-(bromomethyl)bicyclo[2.2.1]hept-2-ene
CID 99137828
CID 123207984
CID 123207984

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpent-4-en-2-ynyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-(4-methylpent-4-en-2-ynyl)bicyclo[2.2.1]hept-2-ene (CID 3614488) is 5-(4-methylpent-4-en-2-ynyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-(4-methylpent-4-en-2-ynyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-(4-methylpent-4-en-2-ynyl)bicyclo[2.2.1]hept-2-ene is C=C(C)C#CCC1CC2C=CC1C2.
What is the InChIKey of 5-(4-methylpent-4-en-2-ynyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is TUKHEPVOIMOJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16/c1-10(2)4-3-5-12-8-11-6-7-13(12)9-11/h6-7,11-13H,1,5,8-9H2,2H3.
What are the key properties of 5-(4-methylpent-4-en-2-ynyl)bicyclo[2.2.1]hept-2-ene?
5-(4-methylpent-4-en-2-ynyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 172.27 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpent-4-en-2-ynyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 3614488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).