1-[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2,4,5-trimethoxybenzene

C26H38O3 — CID 102299757

IUPAC1-[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2,4,5-trimethoxybenzene
SMILESCOc1cc(OC)c([C@H]2CCC=C(CC/C=C(\C)CCC=C(C)C)C2)cc1OC
InChIInChI=1S/C26H38O3/c1-19(2)10-7-11-20(3)12-8-13-21-14-9-15-22(16-21)23-17-25(28-5)26(29-6)18-24(23)27-4/h10,12,14,17-18,22H,7-9,11,13,15-16H2,1-6H3/b20-12+/t22-/m0/s1
InChIKeyUTEFJUZAGJLODE-PZDOZLBDSA-N
MW398.59 g/mol
LogP7.38
Rot. Bonds10

About 1-[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2,4,5-trimethoxybenzene

1-[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2,4,5-trimethoxybenzene (PubChem CID 102299757) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is 1-[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2,4,5-trimethoxybenzene.

Molecular Properties

Compound Name1-[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2,4,5-trimethoxybenzene
PubChem CID102299757
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Name1-[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2,4,5-trimethoxybenzene
SMILESCOc1cc(OC)c([C@H]2CCC=C(CC/C=C(\C)CCC=C(C)C)C2)cc1OC
InChIInChI=1S/C26H38O3/c1-19(2)10-7-11-20(3)12-8-13-21-14-9-15-22(16-21)23-17-25(28-5)26(29-6)18-24(23)27-4/h10,12,14,17-18,22H,7-9,11,13,15-16H2,1-6H3/b20-12+/t22-/m0/s1
InChIKeyUTEFJUZAGJLODE-PZDOZLBDSA-N
XLogP7.38
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2,4,5-trimethoxybenzene?
The IUPAC name of 1-[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2,4,5-trimethoxybenzene (CID 102299757) is 1-[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2,4,5-trimethoxybenzene.
What is the SMILES notation for 1-[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2,4,5-trimethoxybenzene?
The canonical SMILES for 1-[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2,4,5-trimethoxybenzene is COc1cc(OC)c([C@H]2CCC=C(CC/C=C(\C)CCC=C(C)C)C2)cc1OC.
What is the InChIKey of 1-[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2,4,5-trimethoxybenzene?
The InChIKey is UTEFJUZAGJLODE-PZDOZLBDSA-N. The full InChI is InChI=1S/C26H38O3/c1-19(2)10-7-11-20(3)12-8-13-21-14-9-15-22(16-21)23-17-25(28-5)26(29-6)18-24(23)27-4/h10,12,14,17-18,22H,7-9,11,13,15-16H2,1-6H3/b20-12+/t22-/m0/s1.
What are the key properties of 1-[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2,4,5-trimethoxybenzene?
1-[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2,4,5-trimethoxybenzene has a molecular weight of 398.59 g/mol, XLogP of 7.38, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2,4,5-trimethoxybenzene is sourced from PubChem (CID 102299757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).