(1R,4S,5R)-4-[(3R)-3,7-dimethyloct-6-enyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-2-one

C20H34O — CID 101177196

IUPAC(1R,4S,5R)-4-[(3R)-3,7-dimethyloct-6-enyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-2-one
SMILESCC(C)=CCC[C@@H](C)CC[C@@]1(C)CC(=O)[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C20H34O/c1-14(2)8-7-9-15(3)10-11-20(6)13-17(21)16-12-18(20)19(16,4)5/h8,15-16,18H,7,9-13H2,1-6H3/t15-,16+,18+,20+/m1/s1
InChIKeyKCXXXEDYEQRMJU-JMVFIXPQSA-N
MW290.49 g/mol
LogP5.79
Rot. Bonds6

About (1R,4S,5R)-4-[(3R)-3,7-dimethyloct-6-enyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-2-one

(1R,4S,5R)-4-[(3R)-3,7-dimethyloct-6-enyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-2-one (PubChem CID 101177196) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is (1R,4S,5R)-4-[(3R)-3,7-dimethyloct-6-enyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4S,5R)-4-[(3R)-3,7-dimethyloct-6-enyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-2-one
PubChem CID101177196
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name(1R,4S,5R)-4-[(3R)-3,7-dimethyloct-6-enyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-2-one
SMILESCC(C)=CCC[C@@H](C)CC[C@@]1(C)CC(=O)[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C20H34O/c1-14(2)8-7-9-15(3)10-11-20(6)13-17(21)16-12-18(20)19(16,4)5/h8,15-16,18H,7,9-13H2,1-6H3/t15-,16+,18+,20+/m1/s1
InChIKeyKCXXXEDYEQRMJU-JMVFIXPQSA-N
XLogP5.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1R,4S,5R)-4-[(3R)-3,7-dimethyloct-6-enyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-2-one?
The IUPAC name of (1R,4S,5R)-4-[(3R)-3,7-dimethyloct-6-enyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-2-one (CID 101177196) is (1R,4S,5R)-4-[(3R)-3,7-dimethyloct-6-enyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for (1R,4S,5R)-4-[(3R)-3,7-dimethyloct-6-enyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-2-one?
The canonical SMILES for (1R,4S,5R)-4-[(3R)-3,7-dimethyloct-6-enyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-2-one is CC(C)=CCC[C@@H](C)CC[C@@]1(C)CC(=O)[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of (1R,4S,5R)-4-[(3R)-3,7-dimethyloct-6-enyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-2-one?
The InChIKey is KCXXXEDYEQRMJU-JMVFIXPQSA-N. The full InChI is InChI=1S/C20H34O/c1-14(2)8-7-9-15(3)10-11-20(6)13-17(21)16-12-18(20)19(16,4)5/h8,15-16,18H,7,9-13H2,1-6H3/t15-,16+,18+,20+/m1/s1.
What are the key properties of (1R,4S,5R)-4-[(3R)-3,7-dimethyloct-6-enyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-2-one?
(1R,4S,5R)-4-[(3R)-3,7-dimethyloct-6-enyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-2-one has a molecular weight of 290.49 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-4-[(3R)-3,7-dimethyloct-6-enyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 101177196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).