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

C14H22 — CID 177243443

IUPACethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane
SMILESC=C/C=C\C(=C)C12CC(C)(C1)C2.CC
InChIInChI=1S/C12H16.C2H6/c1-4-5-6-10(2)12-7-11(3,8-12)9-12;1-2/h4-6H,1-2,7-9H2,3H3;1-2H3/b6-5-;
InChIKeyZGUVZKJHGNYXKP-YSMBQZINSA-N
MW190.33 g/mol
LogP4.50
Rot. Bonds3

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

ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane (PubChem CID 177243443) has the molecular formula C14H22 and a molecular weight of 190.33 g/mol. Its IUPAC name is ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane.

Molecular Properties

Compound Nameethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane
PubChem CID177243443
Molecular FormulaC14H22
Molecular Weight190.33 g/mol
Exact Mass190.17
IUPAC Nameethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane
SMILESC=C/C=C\C(=C)C12CC(C)(C1)C2.CC
InChIInChI=1S/C12H16.C2H6/c1-4-5-6-10(2)12-7-11(3,8-12)9-12;1-2/h4-6H,1-2,7-9H2,3H3;1-2H3/b6-5-;
InChIKeyZGUVZKJHGNYXKP-YSMBQZINSA-N
XLogP4.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 54.50
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 ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane?
The IUPAC name of ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane (CID 177243443) is ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane.
What is the SMILES notation for ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane?
The canonical SMILES for ethane;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.CC.
What is the InChIKey of ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane?
The InChIKey is ZGUVZKJHGNYXKP-YSMBQZINSA-N. The full InChI is InChI=1S/C12H16.C2H6/c1-4-5-6-10(2)12-7-11(3,8-12)9-12;1-2/h4-6H,1-2,7-9H2,3H3;1-2H3/b6-5-;.
What are the key properties of ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane?
ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane has a molecular weight of 190.33 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]-3-methylbicyclo[1.1.1]pentane is sourced from PubChem (CID 177243443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).