[1,1,1-triethoxy-2-(ethoxymethyl)decan-2-yl]benzene

C25H44O4 — CID 150875588

IUPAC[1,1,1-triethoxy-2-(ethoxymethyl)decan-2-yl]benzene
SMILESCCCCCCCCC(COCC)(c1ccccc1)C(OCC)(OCC)OCC
InChIInChI=1S/C25H44O4/c1-6-11-12-13-14-18-21-24(22-26-7-2,23-19-16-15-17-20-23)25(27-8-3,28-9-4)29-10-5/h15-17,19-20H,6-14,18,21-22H2,1-5H3
InChIKeyKUXZARPWHVFOBR-UHFFFAOYSA-N
MW408.62 g/mol
LogP6.47
Rot. Bonds18

About [1,1,1-triethoxy-2-(ethoxymethyl)decan-2-yl]benzene

[1,1,1-triethoxy-2-(ethoxymethyl)decan-2-yl]benzene (PubChem CID 150875588) has the molecular formula C25H44O4 and a molecular weight of 408.62 g/mol. Its IUPAC name is [1,1,1-triethoxy-2-(ethoxymethyl)decan-2-yl]benzene.

Molecular Properties

Compound Name[1,1,1-triethoxy-2-(ethoxymethyl)decan-2-yl]benzene
PubChem CID150875588
Molecular FormulaC25H44O4
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Name[1,1,1-triethoxy-2-(ethoxymethyl)decan-2-yl]benzene
SMILESCCCCCCCCC(COCC)(c1ccccc1)C(OCC)(OCC)OCC
InChIInChI=1S/C25H44O4/c1-6-11-12-13-14-18-21-24(22-26-7-2,23-19-16-15-17-20-23)25(27-8-3,28-9-4)29-10-5/h15-17,19-20H,6-14,18,21-22H2,1-5H3
InChIKeyKUXZARPWHVFOBR-UHFFFAOYSA-N
XLogP6.47
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

9H-fluorene;4-phenyl-4-(triethoxymethyl)dodecan-1-amine
CID 159765705
(1-ethoxy-1-phenyldecyl)benzene
CID 150440609
2-ethoxy-2-phenyldecan-1-ol
CID 66778528
(2-butoxy-1,1,1-triethoxydecan-2-yl)benzene
CID 151224726
7-(7-phenyltridecan-7-ylperoxy)tridecan-7-ylbenzene
CID 154126549
4-(4-phenylpentadecan-4-yloxy)pentadecan-4-ylbenzene
CID 175374768
(5,6-diethyl-6-phenyldecan-5-yl)benzene
CID 10545838
15-phenylnonacosan-15-ylbenzene
CID 141310981
(2-ethoxy-1,1-diphenylethyl)benzene
CID 58693364
2-phenyldecan-2-amine
CID 63408050
1,1-diphenyldodecan-1-amine
CID 19925745
5-butylhexadecan-5-ylbenzene
CID 173084700

Frequently Asked Questions

What is the IUPAC name of [1,1,1-triethoxy-2-(ethoxymethyl)decan-2-yl]benzene?
The IUPAC name of [1,1,1-triethoxy-2-(ethoxymethyl)decan-2-yl]benzene (CID 150875588) is [1,1,1-triethoxy-2-(ethoxymethyl)decan-2-yl]benzene.
What is the SMILES notation for [1,1,1-triethoxy-2-(ethoxymethyl)decan-2-yl]benzene?
The canonical SMILES for [1,1,1-triethoxy-2-(ethoxymethyl)decan-2-yl]benzene is CCCCCCCCC(COCC)(c1ccccc1)C(OCC)(OCC)OCC.
What is the InChIKey of [1,1,1-triethoxy-2-(ethoxymethyl)decan-2-yl]benzene?
The InChIKey is KUXZARPWHVFOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O4/c1-6-11-12-13-14-18-21-24(22-26-7-2,23-19-16-15-17-20-23)25(27-8-3,28-9-4)29-10-5/h15-17,19-20H,6-14,18,21-22H2,1-5H3.
What are the key properties of [1,1,1-triethoxy-2-(ethoxymethyl)decan-2-yl]benzene?
[1,1,1-triethoxy-2-(ethoxymethyl)decan-2-yl]benzene has a molecular weight of 408.62 g/mol, XLogP of 6.47, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-triethoxy-2-(ethoxymethyl)decan-2-yl]benzene is sourced from PubChem (CID 150875588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).