(1R,4S)-1,2,4,7,7-pentamethylbicyclo[2.2.1]hept-2-ene

C12H20 — CID 11768906

IUPAC(1R,4S)-1,2,4,7,7-pentamethylbicyclo[2.2.1]hept-2-ene
SMILESCC1=C[C@]2(C)CC[C@@]1(C)C2(C)C
InChIInChI=1S/C12H20/c1-9-8-11(4)6-7-12(9,5)10(11,2)3/h8H,6-7H2,1-5H3/t11-,12+/m0/s1
InChIKeyBANJPTQTXZGDTA-NWDGAFQWSA-N
MW164.29 g/mol
LogP3.78
Rot. Bonds

About (1R,4S)-1,2,4,7,7-pentamethylbicyclo[2.2.1]hept-2-ene

(1R,4S)-1,2,4,7,7-pentamethylbicyclo[2.2.1]hept-2-ene (PubChem CID 11768906) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is (1R,4S)-1,2,4,7,7-pentamethylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1R,4S)-1,2,4,7,7-pentamethylbicyclo[2.2.1]hept-2-ene
PubChem CID11768906
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name(1R,4S)-1,2,4,7,7-pentamethylbicyclo[2.2.1]hept-2-ene
SMILESCC1=C[C@]2(C)CC[C@@]1(C)C2(C)C
InChIInChI=1S/C12H20/c1-9-8-11(4)6-7-12(9,5)10(11,2)3/h8H,6-7H2,1-5H3/t11-,12+/m0/s1
InChIKeyBANJPTQTXZGDTA-NWDGAFQWSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,5R,8S)-2,5,6,8-tetramethyltricyclo[6.3.0.01,5]undec-6-ene
CID 162984216
methane;1,4,7,7-tetramethylbicyclo[2.2.1]hept-2-ene
CID 145132202
1,2,4-trimethylbicyclo[2.2.2]oct-2-ene
CID 144883153
3-(1,3-dimethylcyclohex-2-en-1-yl)-1,3-dimethylcyclohexene
CID 10751327
(3S,3aS,7aR)-3,7,7a-trimethyl-3-prop-1-en-2-yl-1,2,4,5-tetrahydroinden-3a-ol
CID 50901921
1,3,5,7-tetramethylbicyclo[5.1.0]octa-2,5-diene
CID 101126503
(3R)-1,3-dibromo-3-methylcyclohexene
CID 129163382
3,6-dichloro-1,3,4,6-tetramethylcyclohexa-1,4-diene
CID 121435162
1,2,4,5-tetramethylcyclohexa-2,5-diene-1,4-diamine
CID 18471740
(1S,4R)-1,2,7,7-tetramethylbicyclo[2.2.1]hept-2-ene
CID 71442839
(1R,4S,5R,8R)-8-(deuteriomethyl)-4,5,7-trimethyltricyclo[6.3.0.01,5]undec-6-ene
CID 11593671
2,3,3,4-tetramethylcyclohepta-1,4-diene
CID 121218571

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1,2,4,7,7-pentamethylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1R,4S)-1,2,4,7,7-pentamethylbicyclo[2.2.1]hept-2-ene (CID 11768906) is (1R,4S)-1,2,4,7,7-pentamethylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1R,4S)-1,2,4,7,7-pentamethylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1R,4S)-1,2,4,7,7-pentamethylbicyclo[2.2.1]hept-2-ene is CC1=C[C@]2(C)CC[C@@]1(C)C2(C)C.
What is the InChIKey of (1R,4S)-1,2,4,7,7-pentamethylbicyclo[2.2.1]hept-2-ene?
The InChIKey is BANJPTQTXZGDTA-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H20/c1-9-8-11(4)6-7-12(9,5)10(11,2)3/h8H,6-7H2,1-5H3/t11-,12+/m0/s1.
What are the key properties of (1R,4S)-1,2,4,7,7-pentamethylbicyclo[2.2.1]hept-2-ene?
(1R,4S)-1,2,4,7,7-pentamethylbicyclo[2.2.1]hept-2-ene has a molecular weight of 164.29 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1,2,4,7,7-pentamethylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 11768906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).