benzene;1,1,1-triethoxy-2-methyldecane

C23H42O3 — CID 159401472

IUPACbenzene;1,1,1-triethoxy-2-methyldecane
SMILESCCCCCCCCC(C)C(OCC)(OCC)OCC.c1ccccc1
InChIInChI=1S/C17H36O3.C6H6/c1-6-10-11-12-13-14-15-16(5)17(18-7-2,19-8-3)20-9-4;1-2-4-6-5-3-1/h16H,6-15H2,1-5H3;1-6H
InChIKeyLNJWOGIIVDFJRV-UHFFFAOYSA-N
MW366.59 g/mol
LogP6.82
Rot. Bonds14

About benzene;1,1,1-triethoxy-2-methyldecane

benzene;1,1,1-triethoxy-2-methyldecane (PubChem CID 159401472) has the molecular formula C23H42O3 and a molecular weight of 366.59 g/mol. Its IUPAC name is benzene;1,1,1-triethoxy-2-methyldecane.

Molecular Properties

Compound Namebenzene;1,1,1-triethoxy-2-methyldecane
PubChem CID159401472
Molecular FormulaC23H42O3
Molecular Weight366.59 g/mol
Exact Mass366.31
IUPAC Namebenzene;1,1,1-triethoxy-2-methyldecane
SMILESCCCCCCCCC(C)C(OCC)(OCC)OCC.c1ccccc1
InChIInChI=1S/C17H36O3.C6H6/c1-6-10-11-12-13-14-15-16(5)17(18-7-2,19-8-3)20-9-4;1-2-4-6-5-3-1/h16H,6-15H2,1-5H3;1-6H
InChIKeyLNJWOGIIVDFJRV-UHFFFAOYSA-N
XLogP6.82
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1,1,1-tributoxy-2-methyldecane;1,1,1-triethoxy-2-methyldecane
CID 159703510
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CID 150443837
1,2,3-trifluoro-5-(8,8,8-triethoxy-7-methyloctyl)benzene
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(4R)-1-chloro-4-(triethoxymethyl)dodecane
CID 150029732
3-ethoxy-3,4-dimethyldodec-1-yne
CID 152664305
(1-methoxy-2-methyl-1-phenyldecyl)benzene
CID 158531120
7-(triethoxymethyl)pentadecan-1-amine
CID 150888831
1,1-difluoro-4-(triethoxymethyl)dodecane
CID 150523131
2,2,3-trimethylundecane
CID 21285055
2-(2,3-dimethyldecan-2-yloxy)-2,3-dimethyldecane
CID 18444100
N-benzyl-5-(triethoxymethyl)tridecan-1-amine
CID 151287548
1,1-diethoxy-1-phenoxyundecane-2-sulfonic acid
CID 154421034

Frequently Asked Questions

What is the IUPAC name of benzene;1,1,1-triethoxy-2-methyldecane?
The IUPAC name of benzene;1,1,1-triethoxy-2-methyldecane (CID 159401472) is benzene;1,1,1-triethoxy-2-methyldecane.
What is the SMILES notation for benzene;1,1,1-triethoxy-2-methyldecane?
The canonical SMILES for benzene;1,1,1-triethoxy-2-methyldecane is CCCCCCCCC(C)C(OCC)(OCC)OCC.c1ccccc1.
What is the InChIKey of benzene;1,1,1-triethoxy-2-methyldecane?
The InChIKey is LNJWOGIIVDFJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O3.C6H6/c1-6-10-11-12-13-14-15-16(5)17(18-7-2,19-8-3)20-9-4;1-2-4-6-5-3-1/h16H,6-15H2,1-5H3;1-6H.
What are the key properties of benzene;1,1,1-triethoxy-2-methyldecane?
benzene;1,1,1-triethoxy-2-methyldecane has a molecular weight of 366.59 g/mol, XLogP of 6.82, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,1,1-triethoxy-2-methyldecane is sourced from PubChem (CID 159401472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).