1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane

C12H16 — CID 177243444

IUPAC1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane
SMILESC=C/C=C\C(=C)C12CC(C)(C1)C2
InChIInChI=1S/C12H16/c1-4-5-6-10(2)12-7-11(3,8-12)9-12/h4-6H,1-2,7-9H2,3H3/b6-5-
InChIKeyKJQROQWRMDYBBU-WAYWQWQTSA-N
MW160.26 g/mol
LogP3.47
Rot. Bonds3

About 1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane

1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane (PubChem CID 177243444) has the molecular formula C12H16 and a molecular weight of 160.26 g/mol. Its IUPAC name is 1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane.

Molecular Properties

Compound Name1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane
PubChem CID177243444
Molecular FormulaC12H16
Molecular Weight160.26 g/mol
Exact Mass160.13
IUPAC Name1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane
SMILESC=C/C=C\C(=C)C12CC(C)(C1)C2
InChIInChI=1S/C12H16/c1-4-5-6-10(2)12-7-11(3,8-12)9-12/h4-6H,1-2,7-9H2,3H3/b6-5-
InChIKeyKJQROQWRMDYBBU-WAYWQWQTSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane?
The IUPAC name of 1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane (CID 177243444) is 1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane.
What is the SMILES notation for 1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane?
The canonical SMILES for 1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane is C=C/C=C\C(=C)C12CC(C)(C1)C2.
What is the InChIKey of 1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane?
The InChIKey is KJQROQWRMDYBBU-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H16/c1-4-5-6-10(2)12-7-11(3,8-12)9-12/h4-6H,1-2,7-9H2,3H3/b6-5-.
What are the key properties of 1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane?
1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane has a molecular weight of 160.26 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane is sourced from PubChem (CID 177243444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).