2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-1-propan-2-ylidenecyclohexane;1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-yl]-4-methylcyclohexene

C40H68O2 — CID 5467750

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-1-propan-2-ylidenecyclohexane;1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-yl]-4-methylcyclohexene
SMILESCC(C)=CCC/C(C)=C/COC(C)(C)C1=CCC(C)CC1.CC(C)=CCC/C(C)=C/COC1CC(C)CCC1=C(C)C
InChIInChI=1S/2C20H34O/c1-16(2)8-7-9-17(3)14-15-21-20(5,6)19-12-10-18(4)11-13-19;1-15(2)8-7-9-17(5)12-13-21-20-14-18(6)10-11-19(20)16(3)4/h8,12,14,18H,7,9-11,13,15H2,1-6H3;8,12,18,20H,7,9-11,13-14H2,1-6H3/b17-14+;17-12+
InChIKeyAIKDUJTUBBMUDW-OYGNFUGKSA-N
MW580.98 g/mol
LogP12.44
Rot. Bonds13

About 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-1-propan-2-ylidenecyclohexane;1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-yl]-4-methylcyclohexene

2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-1-propan-2-ylidenecyclohexane;1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-yl]-4-methylcyclohexene (PubChem CID 5467750) has the molecular formula C40H68O2 and a molecular weight of 580.98 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-1-propan-2-ylidenecyclohexane;1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-yl]-4-methylcyclohexene.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-1-propan-2-ylidenecyclohexane;1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-yl]-4-methylcyclohexene
PubChem CID5467750
Molecular FormulaC40H68O2
Molecular Weight580.98 g/mol
Exact Mass580.52
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-1-propan-2-ylidenecyclohexane;1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-yl]-4-methylcyclohexene
SMILESCC(C)=CCC/C(C)=C/COC(C)(C)C1=CCC(C)CC1.CC(C)=CCC/C(C)=C/COC1CC(C)CCC1=C(C)C
InChIInChI=1S/2C20H34O/c1-16(2)8-7-9-17(3)14-15-21-20(5,6)19-12-10-18(4)11-13-19;1-15(2)8-7-9-17(5)12-13-21-20-14-18(6)10-11-19(20)16(3)4/h8,12,14,18H,7,9-11,13,15H2,1-6H3;8,12,18,20H,7,9-11,13-14H2,1-6H3/b17-14+;17-12+
InChIKeyAIKDUJTUBBMUDW-OYGNFUGKSA-N
XLogP12.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.98
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-1-propan-2-ylidenecyclohexane;1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-yl]-4-methylcyclohexene?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-1-propan-2-ylidenecyclohexane;1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-yl]-4-methylcyclohexene (CID 5467750) is 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-1-propan-2-ylidenecyclohexane;1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-yl]-4-methylcyclohexene.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-1-propan-2-ylidenecyclohexane;1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-yl]-4-methylcyclohexene?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-1-propan-2-ylidenecyclohexane;1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-yl]-4-methylcyclohexene is CC(C)=CCC/C(C)=C/COC(C)(C)C1=CCC(C)CC1.CC(C)=CCC/C(C)=C/COC1CC(C)CCC1=C(C)C.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-1-propan-2-ylidenecyclohexane;1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-yl]-4-methylcyclohexene?
The InChIKey is AIKDUJTUBBMUDW-OYGNFUGKSA-N. The full InChI is InChI=1S/2C20H34O/c1-16(2)8-7-9-17(3)14-15-21-20(5,6)19-12-10-18(4)11-13-19;1-15(2)8-7-9-17(5)12-13-21-20-14-18(6)10-11-19(20)16(3)4/h8,12,14,18H,7,9-11,13,15H2,1-6H3;8,12,18,20H,7,9-11,13-14H2,1-6H3/b17-14+;17-12+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-1-propan-2-ylidenecyclohexane;1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-yl]-4-methylcyclohexene?
2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-1-propan-2-ylidenecyclohexane;1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-yl]-4-methylcyclohexene has a molecular weight of 580.98 g/mol, XLogP of 12.44, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-1-propan-2-ylidenecyclohexane;1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-yl]-4-methylcyclohexene is sourced from PubChem (CID 5467750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).