1-(3,7-dimethyloct-6-enyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene

C26H46O — CID 59229247

IUPAC1-(3,7-dimethyloct-6-enyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene
SMILESCCCCCCCCOC1C(CCC(C)CCC=C(C)C)=CC=C(C)C1C
InChIInChI=1S/C26H46O/c1-7-8-9-10-11-12-20-27-26-24(6)23(5)17-19-25(26)18-16-22(4)15-13-14-21(2)3/h14,17,19,22,24,26H,7-13,15-16,18,20H2,1-6H3
InChIKeyKHAWQRDJDLAYPF-UHFFFAOYSA-N
MW374.65 g/mol
LogP8.42
Rot. Bonds14

About 1-(3,7-dimethyloct-6-enyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene

1-(3,7-dimethyloct-6-enyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene (PubChem CID 59229247) has the molecular formula C26H46O and a molecular weight of 374.65 g/mol. Its IUPAC name is 1-(3,7-dimethyloct-6-enyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(3,7-dimethyloct-6-enyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene
PubChem CID59229247
Molecular FormulaC26H46O
Molecular Weight374.65 g/mol
Exact Mass374.35
IUPAC Name1-(3,7-dimethyloct-6-enyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene
SMILESCCCCCCCCOC1C(CCC(C)CCC=C(C)C)=CC=C(C)C1C
InChIInChI=1S/C26H46O/c1-7-8-9-10-11-12-20-27-26-24(6)23(5)17-19-25(26)18-16-22(4)15-13-14-21(2)3/h14,17,19,22,24,26H,7-13,15-16,18,20H2,1-6H3
InChIKeyKHAWQRDJDLAYPF-UHFFFAOYSA-N
XLogP8.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.65
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dimethyloct-6-enyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene?
The IUPAC name of 1-(3,7-dimethyloct-6-enyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene (CID 59229247) is 1-(3,7-dimethyloct-6-enyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene.
What is the SMILES notation for 1-(3,7-dimethyloct-6-enyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene?
The canonical SMILES for 1-(3,7-dimethyloct-6-enyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene is CCCCCCCCOC1C(CCC(C)CCC=C(C)C)=CC=C(C)C1C.
What is the InChIKey of 1-(3,7-dimethyloct-6-enyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene?
The InChIKey is KHAWQRDJDLAYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O/c1-7-8-9-10-11-12-20-27-26-24(6)23(5)17-19-25(26)18-16-22(4)15-13-14-21(2)3/h14,17,19,22,24,26H,7-13,15-16,18,20H2,1-6H3.
What are the key properties of 1-(3,7-dimethyloct-6-enyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene?
1-(3,7-dimethyloct-6-enyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene has a molecular weight of 374.65 g/mol, XLogP of 8.42, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethyloct-6-enyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene is sourced from PubChem (CID 59229247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).