(1R,6S)-3-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-7,7-dimethylbicyclo[4.1.0]hept-2-ene

C13H16Cl2 — CID 177403430

IUPAC(1R,6S)-3-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-7,7-dimethylbicyclo[4.1.0]hept-2-ene
SMILESCC1(C)[C@@H]2C=C(/C=C\C=C(Cl)Cl)CC[C@@H]21
InChIInChI=1S/C13H16Cl2/c1-13(2)10-7-6-9(8-11(10)13)4-3-5-12(14)15/h3-5,8,10-11H,6-7H2,1-2H3/b4-3-/t10-,11+/m0/s1
InChIKeyWUVBPFQUBCJYRJ-CBZSPVTBSA-N
MW243.18 g/mol
LogP4.85
Rot. Bonds2

About (1R,6S)-3-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-7,7-dimethylbicyclo[4.1.0]hept-2-ene

(1R,6S)-3-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-7,7-dimethylbicyclo[4.1.0]hept-2-ene (PubChem CID 177403430) has the molecular formula C13H16Cl2 and a molecular weight of 243.18 g/mol. Its IUPAC name is (1R,6S)-3-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-7,7-dimethylbicyclo[4.1.0]hept-2-ene.

Molecular Properties

Compound Name(1R,6S)-3-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-7,7-dimethylbicyclo[4.1.0]hept-2-ene
PubChem CID177403430
Molecular FormulaC13H16Cl2
Molecular Weight243.18 g/mol
Exact Mass242.06
IUPAC Name(1R,6S)-3-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-7,7-dimethylbicyclo[4.1.0]hept-2-ene
SMILESCC1(C)[C@@H]2C=C(/C=C\C=C(Cl)Cl)CC[C@@H]21
InChIInChI=1S/C13H16Cl2/c1-13(2)10-7-6-9(8-11(10)13)4-3-5-12(14)15/h3-5,8,10-11H,6-7H2,1-2H3/b4-3-/t10-,11+/m0/s1
InChIKeyWUVBPFQUBCJYRJ-CBZSPVTBSA-N
XLogP4.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(1R,6R)-7,7-dimethyl-3-bicyclo[4.1.0]hept-2-enyl]methanol
CID 98049886
acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene
CID 174696157
(1S,2E,6E)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene
CID 164666823
(1S,6R,14R)-4,8,12,15,15-pentamethylbicyclo[12.1.0]pentadeca-4,8,12-trien-6-ol
CID 162866573
(1R,4S,6R,9E,11R)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde
CID 162901163
(1R,4R,6S,9E,11R)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde
CID 102056661
(1R,4R,6R,9E,11R)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carbaldehyde
CID 14606998
(2Z,10Z)-5-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,10-diene-4,8-dione
CID 140910279
5,8-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one
CID 162994490
(1R,2Z,6E,10E,14S)-4-hydroxy-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-triene-3-carbaldehyde
CID 10638118
(1R,2Z,6E,10R)-3,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene
CID 162901796
(1R,3S,6R)-4,7,7-trimethylbicyclo[4.1.0]hept-4-en-3-ol
CID 124556662

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-7,7-dimethylbicyclo[4.1.0]hept-2-ene?
The IUPAC name of (1R,6S)-3-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-7,7-dimethylbicyclo[4.1.0]hept-2-ene (CID 177403430) is (1R,6S)-3-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-7,7-dimethylbicyclo[4.1.0]hept-2-ene.
What is the SMILES notation for (1R,6S)-3-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-7,7-dimethylbicyclo[4.1.0]hept-2-ene?
The canonical SMILES for (1R,6S)-3-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-7,7-dimethylbicyclo[4.1.0]hept-2-ene is CC1(C)[C@@H]2C=C(/C=C\C=C(Cl)Cl)CC[C@@H]21.
What is the InChIKey of (1R,6S)-3-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-7,7-dimethylbicyclo[4.1.0]hept-2-ene?
The InChIKey is WUVBPFQUBCJYRJ-CBZSPVTBSA-N. The full InChI is InChI=1S/C13H16Cl2/c1-13(2)10-7-6-9(8-11(10)13)4-3-5-12(14)15/h3-5,8,10-11H,6-7H2,1-2H3/b4-3-/t10-,11+/m0/s1.
What are the key properties of (1R,6S)-3-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-7,7-dimethylbicyclo[4.1.0]hept-2-ene?
(1R,6S)-3-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-7,7-dimethylbicyclo[4.1.0]hept-2-ene has a molecular weight of 243.18 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3-[(1Z)-4,4-dichlorobuta-1,3-dienyl]-7,7-dimethylbicyclo[4.1.0]hept-2-ene is sourced from PubChem (CID 177403430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).