1-(3,7-dimethyloctyl)-3,4-dimethyl-2-octoxybenzene;methane

C27H50O — CID 159061731

IUPAC1-(3,7-dimethyloctyl)-3,4-dimethyl-2-octoxybenzene;methane
SMILESC.CCCCCCCCOc1c(CCC(C)CCCC(C)C)ccc(C)c1C
InChIInChI=1S/C26H46O.CH4/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;/h17,19,21-22H,7-16,18,20H2,1-6H3;1H4
InChIKeyJYOCGIYUHAEYPI-UHFFFAOYSA-N
MW390.70 g/mol
LogP9.07
Rot. Bonds15

About 1-(3,7-dimethyloctyl)-3,4-dimethyl-2-octoxybenzene;methane

1-(3,7-dimethyloctyl)-3,4-dimethyl-2-octoxybenzene;methane (PubChem CID 159061731) has the molecular formula C27H50O and a molecular weight of 390.70 g/mol. Its IUPAC name is 1-(3,7-dimethyloctyl)-3,4-dimethyl-2-octoxybenzene;methane.

Molecular Properties

Compound Name1-(3,7-dimethyloctyl)-3,4-dimethyl-2-octoxybenzene;methane
PubChem CID159061731
Molecular FormulaC27H50O
Molecular Weight390.70 g/mol
Exact Mass390.39
IUPAC Name1-(3,7-dimethyloctyl)-3,4-dimethyl-2-octoxybenzene;methane
SMILESC.CCCCCCCCOc1c(CCC(C)CCCC(C)C)ccc(C)c1C
InChIInChI=1S/C26H46O.CH4/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;/h17,19,21-22H,7-16,18,20H2,1-6H3;1H4
InChIKeyJYOCGIYUHAEYPI-UHFFFAOYSA-N
XLogP9.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.70
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3,7-dimethyloctyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene;methane
CID 159115115
2,6,10-trimethyldocosane
CID 175986851
2,6-dimethylicosane
CID 54262109
2,6-dimethyltriacontane
CID 526581
2,6-dimethyltridecane
CID 524061
1,2,3-trimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]benzene
CID 143728403
2,6,10,14,19-pentamethyltetracosane
CID 6428632
2,6-dimethylundecane
CID 28453
2,8-dimethylhexacosane
CID 91748840
2,44-dimethyltripentacontane
CID 123367078
2,10,16-trimethyloctacosane
CID 91748811
1-hexadecoxy-3,7,11,15-tetramethylhexadecan-1-ol
CID 176937133

Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dimethyloctyl)-3,4-dimethyl-2-octoxybenzene;methane?
The IUPAC name of 1-(3,7-dimethyloctyl)-3,4-dimethyl-2-octoxybenzene;methane (CID 159061731) is 1-(3,7-dimethyloctyl)-3,4-dimethyl-2-octoxybenzene;methane.
What is the SMILES notation for 1-(3,7-dimethyloctyl)-3,4-dimethyl-2-octoxybenzene;methane?
The canonical SMILES for 1-(3,7-dimethyloctyl)-3,4-dimethyl-2-octoxybenzene;methane is C.CCCCCCCCOc1c(CCC(C)CCCC(C)C)ccc(C)c1C.
What is the InChIKey of 1-(3,7-dimethyloctyl)-3,4-dimethyl-2-octoxybenzene;methane?
The InChIKey is JYOCGIYUHAEYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O.CH4/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;/h17,19,21-22H,7-16,18,20H2,1-6H3;1H4.
What are the key properties of 1-(3,7-dimethyloctyl)-3,4-dimethyl-2-octoxybenzene;methane?
1-(3,7-dimethyloctyl)-3,4-dimethyl-2-octoxybenzene;methane has a molecular weight of 390.70 g/mol, XLogP of 9.07, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethyloctyl)-3,4-dimethyl-2-octoxybenzene;methane is sourced from PubChem (CID 159061731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).