1,3,3-trimethyl-2-prop-2-enylbicyclo[2.2.1]heptane

C13H22 — CID 173187277

IUPAC1,3,3-trimethyl-2-prop-2-enylbicyclo[2.2.1]heptane
SMILESC=CCC1C2(C)CCC(C2)C1(C)C
InChIInChI=1S/C13H22/c1-5-6-11-12(2,3)10-7-8-13(11,4)9-10/h5,10-11H,1,6-9H2,2-4H3
InChIKeyMPJVPQIFSMKZIK-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.02
Rot. Bonds2

About 1,3,3-trimethyl-2-prop-2-enylbicyclo[2.2.1]heptane

1,3,3-trimethyl-2-prop-2-enylbicyclo[2.2.1]heptane (PubChem CID 173187277) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-prop-2-enylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1,3,3-trimethyl-2-prop-2-enylbicyclo[2.2.1]heptane
PubChem CID173187277
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name1,3,3-trimethyl-2-prop-2-enylbicyclo[2.2.1]heptane
SMILESC=CCC1C2(C)CCC(C2)C1(C)C
InChIInChI=1S/C13H22/c1-5-6-11-12(2,3)10-7-8-13(11,4)9-10/h5,10-11H,1,6-9H2,2-4H3
InChIKeyMPJVPQIFSMKZIK-UHFFFAOYSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-prop-2-enylbicyclo[2.2.1]heptane?
The IUPAC name of 1,3,3-trimethyl-2-prop-2-enylbicyclo[2.2.1]heptane (CID 173187277) is 1,3,3-trimethyl-2-prop-2-enylbicyclo[2.2.1]heptane.
What is the SMILES notation for 1,3,3-trimethyl-2-prop-2-enylbicyclo[2.2.1]heptane?
The canonical SMILES for 1,3,3-trimethyl-2-prop-2-enylbicyclo[2.2.1]heptane is C=CCC1C2(C)CCC(C2)C1(C)C.
What is the InChIKey of 1,3,3-trimethyl-2-prop-2-enylbicyclo[2.2.1]heptane?
The InChIKey is MPJVPQIFSMKZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-5-6-11-12(2,3)10-7-8-13(11,4)9-10/h5,10-11H,1,6-9H2,2-4H3.
What are the key properties of 1,3,3-trimethyl-2-prop-2-enylbicyclo[2.2.1]heptane?
1,3,3-trimethyl-2-prop-2-enylbicyclo[2.2.1]heptane has a molecular weight of 178.32 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-prop-2-enylbicyclo[2.2.1]heptane is sourced from PubChem (CID 173187277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).