[(3R)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;[(3S)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate

C52H88O8 — CID 160639690

IUPAC[(3R)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;[(3S)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate
SMILESC=CCC(C)(C)[C@@](C)(C=C)CCOC(C)=O.C=CCC(C)(C)[C@](C)(C=C)CCOC(C)=O.CC(=O)OCC[C@@]1(C)C=CCC1(C)C.CC(=O)OCC[C@]1(C)C=CCC1(C)C
InChIInChI=1S/2C14H24O2.2C12H20O2/c2*1-7-9-13(4,5)14(6,8-2)10-11-16-12(3)15;2*1-10(13)14-9-8-12(4)7-5-6-11(12,2)3/h2*7-8H,1-2,9-11H2,3-6H3;2*5,7H,6,8-9H2,1-4H3/t2*14-;2*12-/m1010/s1
InChIKeyRIZXYVIRCQRBFG-BXTPOJFMSA-N
MW841.27 g/mol
LogP13.33
Rot. Bonds20

About [(3R)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;[(3S)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate

[(3R)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;[(3S)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate (PubChem CID 160639690) has the molecular formula C52H88O8 and a molecular weight of 841.27 g/mol. Its IUPAC name is [(3R)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;[(3S)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate.

Molecular Properties

Compound Name[(3R)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;[(3S)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate
PubChem CID160639690
Molecular FormulaC52H88O8
Molecular Weight841.27 g/mol
Exact Mass840.65
IUPAC Name[(3R)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;[(3S)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate
SMILESC=CCC(C)(C)[C@@](C)(C=C)CCOC(C)=O.C=CCC(C)(C)[C@](C)(C=C)CCOC(C)=O.CC(=O)OCC[C@@]1(C)C=CCC1(C)C.CC(=O)OCC[C@]1(C)C=CCC1(C)C
InChIInChI=1S/2C14H24O2.2C12H20O2/c2*1-7-9-13(4,5)14(6,8-2)10-11-16-12(3)15;2*1-10(13)14-9-8-12(4)7-5-6-11(12,2)3/h2*7-8H,1-2,9-11H2,3-6H3;2*5,7H,6,8-9H2,1-4H3/t2*14-;2*12-/m1010/s1
InChIKeyRIZXYVIRCQRBFG-BXTPOJFMSA-N
XLogP13.33
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.27
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3R)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;[(3S)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;[(3S)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate?
The IUPAC name of [(3R)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;[(3S)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate (CID 160639690) is [(3R)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;[(3S)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate.
What is the SMILES notation for [(3R)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;[(3S)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate?
The canonical SMILES for [(3R)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;[(3S)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate is C=CCC(C)(C)[C@@](C)(C=C)CCOC(C)=O.C=CCC(C)(C)[C@](C)(C=C)CCOC(C)=O.CC(=O)OCC[C@@]1(C)C=CCC1(C)C.CC(=O)OCC[C@]1(C)C=CCC1(C)C.
What is the InChIKey of [(3R)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;[(3S)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate?
The InChIKey is RIZXYVIRCQRBFG-BXTPOJFMSA-N. The full InChI is InChI=1S/2C14H24O2.2C12H20O2/c2*1-7-9-13(4,5)14(6,8-2)10-11-16-12(3)15;2*1-10(13)14-9-8-12(4)7-5-6-11(12,2)3/h2*7-8H,1-2,9-11H2,3-6H3;2*5,7H,6,8-9H2,1-4H3/t2*14-;2*12-/m1010/s1.
What are the key properties of [(3R)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;[(3S)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate?
[(3R)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;[(3S)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate has a molecular weight of 841.27 g/mol, XLogP of 13.33, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;[(3S)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate is sourced from PubChem (CID 160639690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).