1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane

C21H42O2 — CID 3022844

IUPAC1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane
SMILESCCCCCCCCCC(OC)OCCC(C)CCC=C(C)C
InChIInChI=1S/C21H42O2/c1-6-7-8-9-10-11-12-16-21(22-5)23-18-17-20(4)15-13-14-19(2)3/h14,20-21H,6-13,15-18H2,1-5H3
InChIKeyJVPUXLNHNKOZAQ-UHFFFAOYSA-N
MW326.57 g/mol
LogP6.89
Rot. Bonds16

About 1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane

1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane (PubChem CID 3022844) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is 1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane.

Molecular Properties

Compound Name1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane
PubChem CID3022844
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane
SMILESCCCCCCCCCC(OC)OCCC(C)CCC=C(C)C
InChIInChI=1S/C21H42O2/c1-6-7-8-9-10-11-12-16-21(22-5)23-18-17-20(4)15-13-14-19(2)3/h14,20-21H,6-13,15-18H2,1-5H3
InChIKeyJVPUXLNHNKOZAQ-UHFFFAOYSA-N
XLogP6.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1-Diethoxy-3,7-dimethyloct-6-ene
CID 3018210
2-Octene, 8-(1-ethoxyethoxy)-2,6-dimethyl-
CID 111452
2-Octene, 8-(1-methoxyethoxy)-2,6-dimethyl-
CID 107057
2-Octene, 8,8-dimethoxy-2,6-dimethyl-
CID 102507
Isotridecane, 1,1'-[(3,7-dimethyl-6-octen-1-ylidene)bis(oxy)]bis-
CID 106157
2-Octene, 8-(2,2-dimethoxyethoxy)-2,6-dimethyl-
CID 162492
(R)-8,8-Dimethoxy-2,6-dimethyl-oct-2-ene
CID 7009067
((3,7-Dimethyl-2,6-octadienylidene)bis(oxy))bisisotridecane
CID 19693163
5-[4-(Diethoxymethyl)cyclohexen-1-yl]-2-methylpentan-2-ol
CID 139767872
1-Undecene, 11,11-bis((3,7-dimethyl-6-octenyl)oxy)-
CID 105589
2-Octene, 8-(2,2-diethoxyethoxy)-2,6-dimethyl-
CID 109270
5-Hexadecene, 16,16-diethoxy-, (5Z)-
CID 6438017

Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane?
The IUPAC name of 1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane (CID 3022844) is 1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane.
What is the SMILES notation for 1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane?
The canonical SMILES for 1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane is CCCCCCCCCC(OC)OCCC(C)CCC=C(C)C.
What is the InChIKey of 1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane?
The InChIKey is JVPUXLNHNKOZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-6-7-8-9-10-11-12-16-21(22-5)23-18-17-20(4)15-13-14-19(2)3/h14,20-21H,6-13,15-18H2,1-5H3.
What are the key properties of 1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane?
1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane has a molecular weight of 326.57 g/mol, XLogP of 6.89, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane is sourced from PubChem (CID 3022844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).