(1S,4R)-2,3-dimethylbicyclo[2.2.1]hept-2-ene;2,7,7-trimethylbicyclo[2.2.1]hept-2-ene

C19H30 — CID 173324506

IUPAC(1S,4R)-2,3-dimethylbicyclo[2.2.1]hept-2-ene;2,7,7-trimethylbicyclo[2.2.1]hept-2-ene
SMILESCC1=C(C)[C@H]2CC[C@@H]1C2.CC1=CC2CCC1C2(C)C
InChIInChI=1S/C10H16.C9H14/c1-7-6-8-4-5-9(7)10(8,2)3;1-6-7(2)9-4-3-8(6)5-9/h6,8-9H,4-5H2,1-3H3;8-9H,3-5H2,1-2H3/t;8-,9+
InChIKeyPUFIRZDRFVWCAA-YGAACVALSA-N
MW258.45 g/mol
LogP5.75
Rot. Bonds

About (1S,4R)-2,3-dimethylbicyclo[2.2.1]hept-2-ene;2,7,7-trimethylbicyclo[2.2.1]hept-2-ene

(1S,4R)-2,3-dimethylbicyclo[2.2.1]hept-2-ene;2,7,7-trimethylbicyclo[2.2.1]hept-2-ene (PubChem CID 173324506) has the molecular formula C19H30 and a molecular weight of 258.45 g/mol. Its IUPAC name is (1S,4R)-2,3-dimethylbicyclo[2.2.1]hept-2-ene;2,7,7-trimethylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4R)-2,3-dimethylbicyclo[2.2.1]hept-2-ene;2,7,7-trimethylbicyclo[2.2.1]hept-2-ene
PubChem CID173324506
Molecular FormulaC19H30
Molecular Weight258.45 g/mol
Exact Mass258.23
IUPAC Name(1S,4R)-2,3-dimethylbicyclo[2.2.1]hept-2-ene;2,7,7-trimethylbicyclo[2.2.1]hept-2-ene
SMILESCC1=C(C)[C@H]2CC[C@@H]1C2.CC1=CC2CCC1C2(C)C
InChIInChI=1S/C10H16.C9H14/c1-7-6-8-4-5-9(7)10(8,2)3;1-6-7(2)9-4-3-8(6)5-9/h6,8-9H,4-5H2,1-3H3;8-9H,3-5H2,1-2H3/t;8-,9+
InChIKeyPUFIRZDRFVWCAA-YGAACVALSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.45
LogP ≤ 55.75
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 (1S,4R)-2,3-dimethylbicyclo[2.2.1]hept-2-ene;2,7,7-trimethylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4R)-2,3-dimethylbicyclo[2.2.1]hept-2-ene;2,7,7-trimethylbicyclo[2.2.1]hept-2-ene (CID 173324506) is (1S,4R)-2,3-dimethylbicyclo[2.2.1]hept-2-ene;2,7,7-trimethylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4R)-2,3-dimethylbicyclo[2.2.1]hept-2-ene;2,7,7-trimethylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4R)-2,3-dimethylbicyclo[2.2.1]hept-2-ene;2,7,7-trimethylbicyclo[2.2.1]hept-2-ene is CC1=C(C)[C@H]2CC[C@@H]1C2.CC1=CC2CCC1C2(C)C.
What is the InChIKey of (1S,4R)-2,3-dimethylbicyclo[2.2.1]hept-2-ene;2,7,7-trimethylbicyclo[2.2.1]hept-2-ene?
The InChIKey is PUFIRZDRFVWCAA-YGAACVALSA-N. The full InChI is InChI=1S/C10H16.C9H14/c1-7-6-8-4-5-9(7)10(8,2)3;1-6-7(2)9-4-3-8(6)5-9/h6,8-9H,4-5H2,1-3H3;8-9H,3-5H2,1-2H3/t;8-,9+.
What are the key properties of (1S,4R)-2,3-dimethylbicyclo[2.2.1]hept-2-ene;2,7,7-trimethylbicyclo[2.2.1]hept-2-ene?
(1S,4R)-2,3-dimethylbicyclo[2.2.1]hept-2-ene;2,7,7-trimethylbicyclo[2.2.1]hept-2-ene has a molecular weight of 258.45 g/mol, XLogP of 5.75, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2,3-dimethylbicyclo[2.2.1]hept-2-ene;2,7,7-trimethylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 173324506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).