(6R)-8,8-bis[[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy]-2,6-dimethyloct-2-ene

C30H52O2 — CID 87863923

IUPAC(6R)-8,8-bis[[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy]-2,6-dimethyloct-2-ene
SMILESC=C[C@@](C)(CCC=C(C)C)OC(C[C@H](C)CCC=C(C)C)O[C@@](C)(C=C)CCC=C(C)C
InChIInChI=1S/C30H52O2/c1-12-29(10,21-15-18-25(5)6)31-28(23-27(9)20-14-17-24(3)4)32-30(11,13-2)22-16-19-26(7)8/h12-13,17-19,27-28H,1-2,14-16,20-23H2,3-11H3/t27-,29+,30+/m1/s1
InChIKeyDNRDEFFEHHOYHU-GGCFSWKVSA-N
MW444.74 g/mol
LogP9.50
Rot. Bonds17

About (6R)-8,8-bis[[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy]-2,6-dimethyloct-2-ene

(6R)-8,8-bis[[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy]-2,6-dimethyloct-2-ene (PubChem CID 87863923) has the molecular formula C30H52O2 and a molecular weight of 444.74 g/mol. Its IUPAC name is (6R)-8,8-bis[[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy]-2,6-dimethyloct-2-ene.

Molecular Properties

Compound Name(6R)-8,8-bis[[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy]-2,6-dimethyloct-2-ene
PubChem CID87863923
Molecular FormulaC30H52O2
Molecular Weight444.74 g/mol
Exact Mass444.40
IUPAC Name(6R)-8,8-bis[[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy]-2,6-dimethyloct-2-ene
SMILESC=C[C@@](C)(CCC=C(C)C)OC(C[C@H](C)CCC=C(C)C)O[C@@](C)(C=C)CCC=C(C)C
InChIInChI=1S/C30H52O2/c1-12-29(10,21-15-18-25(5)6)31-28(23-27(9)20-14-17-24(3)4)32-30(11,13-2)22-16-19-26(7)8/h12-13,17-19,27-28H,1-2,14-16,20-23H2,3-11H3/t27-,29+,30+/m1/s1
InChIKeyDNRDEFFEHHOYHU-GGCFSWKVSA-N
XLogP9.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.74
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-8,8-bis[[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy]-2,6-dimethyloct-2-ene?
The IUPAC name of (6R)-8,8-bis[[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy]-2,6-dimethyloct-2-ene (CID 87863923) is (6R)-8,8-bis[[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy]-2,6-dimethyloct-2-ene.
What is the SMILES notation for (6R)-8,8-bis[[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy]-2,6-dimethyloct-2-ene?
The canonical SMILES for (6R)-8,8-bis[[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy]-2,6-dimethyloct-2-ene is C=C[C@@](C)(CCC=C(C)C)OC(C[C@H](C)CCC=C(C)C)O[C@@](C)(C=C)CCC=C(C)C.
What is the InChIKey of (6R)-8,8-bis[[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy]-2,6-dimethyloct-2-ene?
The InChIKey is DNRDEFFEHHOYHU-GGCFSWKVSA-N. The full InChI is InChI=1S/C30H52O2/c1-12-29(10,21-15-18-25(5)6)31-28(23-27(9)20-14-17-24(3)4)32-30(11,13-2)22-16-19-26(7)8/h12-13,17-19,27-28H,1-2,14-16,20-23H2,3-11H3/t27-,29+,30+/m1/s1.
What are the key properties of (6R)-8,8-bis[[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy]-2,6-dimethyloct-2-ene?
(6R)-8,8-bis[[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy]-2,6-dimethyloct-2-ene has a molecular weight of 444.74 g/mol, XLogP of 9.50, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8,8-bis[[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy]-2,6-dimethyloct-2-ene is sourced from PubChem (CID 87863923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).