(1R,4R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methoxybicyclo[2.2.2]oct-2-ene

C19H30O — CID 134935064

IUPAC(1R,4R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methoxybicyclo[2.2.2]oct-2-ene
SMILESCO[C@]12C=C[C@H](CC1)CC2C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H30O/c1-15(2)6-5-7-16(3)8-9-18-14-17-10-12-19(18,20-4)13-11-17/h6,8,10,12,17-18H,5,7,9,11,13-14H2,1-4H3/b16-8+/t17-,18?,19-/m1/s1
InChIKeyVPHDKQARPOFRSH-ZNXXUTGDSA-N
MW274.45 g/mol
LogP5.44
Rot. Bonds6

About (1R,4R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methoxybicyclo[2.2.2]oct-2-ene

(1R,4R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methoxybicyclo[2.2.2]oct-2-ene (PubChem CID 134935064) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is (1R,4R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methoxybicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name(1R,4R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methoxybicyclo[2.2.2]oct-2-ene
PubChem CID134935064
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name(1R,4R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methoxybicyclo[2.2.2]oct-2-ene
SMILESCO[C@]12C=C[C@H](CC1)CC2C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H30O/c1-15(2)6-5-7-16(3)8-9-18-14-17-10-12-19(18,20-4)13-11-17/h6,8,10,12,17-18H,5,7,9,11,13-14H2,1-4H3/b16-8+/t17-,18?,19-/m1/s1
InChIKeyVPHDKQARPOFRSH-ZNXXUTGDSA-N
XLogP5.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.45
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,4R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methoxybicyclo[2.2.2]oct-2-ene with MolForge

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Related Compounds

bicyclo[2.2.1]hept-2-ene;3,7-dimethyl-1,1-bis(methylperoxy)octa-2,6-diene
CID 174919120
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CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
2-(3,7-dimethylocta-2,6-dienyl)cyclohexane-1,3-dione
CID 70579950
(2Z,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 90659053
(2E,6E,10E,14E,18E,22E,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol
CID 172806438
(2E)-3,7-dimethylocta-2,6-dien-1-ol;hydrochloride
CID 126649589
5,9,13-trimethyltetradeca-4,8,12-trienoyl chloride
CID 54440908
(1E)-2,6-dimethylhepta-1,5-dien-1-ol
CID 12944525
cyclopropyloxycyclopropane;(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-ol
CID 67789961

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methoxybicyclo[2.2.2]oct-2-ene?
The IUPAC name of (1R,4R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methoxybicyclo[2.2.2]oct-2-ene (CID 134935064) is (1R,4R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methoxybicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for (1R,4R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methoxybicyclo[2.2.2]oct-2-ene?
The canonical SMILES for (1R,4R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methoxybicyclo[2.2.2]oct-2-ene is CO[C@]12C=C[C@H](CC1)CC2C/C=C(\C)CCC=C(C)C.
What is the InChIKey of (1R,4R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methoxybicyclo[2.2.2]oct-2-ene?
The InChIKey is VPHDKQARPOFRSH-ZNXXUTGDSA-N. The full InChI is InChI=1S/C19H30O/c1-15(2)6-5-7-16(3)8-9-18-14-17-10-12-19(18,20-4)13-11-17/h6,8,10,12,17-18H,5,7,9,11,13-14H2,1-4H3/b16-8+/t17-,18?,19-/m1/s1.
What are the key properties of (1R,4R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methoxybicyclo[2.2.2]oct-2-ene?
(1R,4R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methoxybicyclo[2.2.2]oct-2-ene has a molecular weight of 274.45 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methoxybicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 134935064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).