(1,1-dimethoxy-2-octylundecyl)benzene

C27H48O2 — CID 151680252

IUPAC(1,1-dimethoxy-2-octylundecyl)benzene
SMILESCCCCCCCCCC(CCCCCCCC)C(OC)(OC)c1ccccc1
InChIInChI=1S/C27H48O2/c1-5-7-9-11-13-15-18-22-25(21-17-14-12-10-8-6-2)27(28-3,29-4)26-23-19-16-20-24-26/h16,19-20,23-25H,5-15,17-18,21-22H2,1-4H3
InChIKeyRAJGUKDAMXDWJR-UHFFFAOYSA-N
MW404.68 g/mol
LogP8.64
Rot. Bonds19

About (1,1-dimethoxy-2-octylundecyl)benzene

(1,1-dimethoxy-2-octylundecyl)benzene (PubChem CID 151680252) has the molecular formula C27H48O2 and a molecular weight of 404.68 g/mol. Its IUPAC name is (1,1-dimethoxy-2-octylundecyl)benzene.

Molecular Properties

Compound Name(1,1-dimethoxy-2-octylundecyl)benzene
PubChem CID151680252
Molecular FormulaC27H48O2
Molecular Weight404.68 g/mol
Exact Mass404.37
IUPAC Name(1,1-dimethoxy-2-octylundecyl)benzene
SMILESCCCCCCCCCC(CCCCCCCC)C(OC)(OC)c1ccccc1
InChIInChI=1S/C27H48O2/c1-5-7-9-11-13-15-18-22-25(21-17-14-12-10-8-6-2)27(28-3,29-4)26-23-19-16-20-24-26/h16,19-20,23-25H,5-15,17-18,21-22H2,1-4H3
InChIKeyRAJGUKDAMXDWJR-UHFFFAOYSA-N
XLogP8.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 58.64
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'}

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Related Compounds

(1,1-dimethoxy-2-octyldodecyl)benzene
CID 150569123
(2-butyl-1,1-diphenyldecyl)benzene
CID 150177254
(1-methoxy-2-methyl-1-phenyldecyl)benzene
CID 158531120
3-[phenyl-di(propan-2-yloxy)methyl]undecan-1-amine
CID 151322746
(3-ethyl-2-methylnonan-2-yl)benzene
CID 143461703
(2-tert-butyl-1-methoxy-1-phenyldecyl)benzene
CID 151749731
4-[phenyl(dipropoxy)methyl]dodecanoic acid
CID 151517898
(2-cyclohexyl-1,1-dimethoxydecyl)benzene
CID 150097969
1-(5-chloro-2,4-dihydroxyphenyl)-4-[dimethoxy(phenyl)methyl]hexadecan-2-one
CID 66701013
(1,1,1-trifluoro-3-octyl-2-phenyltridecan-2-yl)benzene
CID 151544877
2-(1,1-dimethoxyethyl)decylbenzene
CID 151688969
3-(trimethoxymethyl)decylbenzene
CID 151123781

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethoxy-2-octylundecyl)benzene?
The IUPAC name of (1,1-dimethoxy-2-octylundecyl)benzene (CID 151680252) is (1,1-dimethoxy-2-octylundecyl)benzene.
What is the SMILES notation for (1,1-dimethoxy-2-octylundecyl)benzene?
The canonical SMILES for (1,1-dimethoxy-2-octylundecyl)benzene is CCCCCCCCCC(CCCCCCCC)C(OC)(OC)c1ccccc1.
What is the InChIKey of (1,1-dimethoxy-2-octylundecyl)benzene?
The InChIKey is RAJGUKDAMXDWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O2/c1-5-7-9-11-13-15-18-22-25(21-17-14-12-10-8-6-2)27(28-3,29-4)26-23-19-16-20-24-26/h16,19-20,23-25H,5-15,17-18,21-22H2,1-4H3.
What are the key properties of (1,1-dimethoxy-2-octylundecyl)benzene?
(1,1-dimethoxy-2-octylundecyl)benzene has a molecular weight of 404.68 g/mol, XLogP of 8.64, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethoxy-2-octylundecyl)benzene is sourced from PubChem (CID 151680252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).