(2-butoxy-1,1,1-triethoxydecan-2-yl)benzene

C26H46O4 — CID 151224726

IUPAC(2-butoxy-1,1,1-triethoxydecan-2-yl)benzene
SMILESCCCCCCCCC(OCCCC)(c1ccccc1)C(OCC)(OCC)OCC
InChIInChI=1S/C26H46O4/c1-6-11-13-14-15-19-22-25(30-23-12-7-2,24-20-17-16-18-21-24)26(27-8-3,28-9-4)29-10-5/h16-18,20-21H,6-15,19,22-23H2,1-5H3
InChIKeyNNAKBJRPHTZLQY-UHFFFAOYSA-N
MW422.65 g/mol
LogP7.21
Rot. Bonds19

About (2-butoxy-1,1,1-triethoxydecan-2-yl)benzene

(2-butoxy-1,1,1-triethoxydecan-2-yl)benzene (PubChem CID 151224726) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is (2-butoxy-1,1,1-triethoxydecan-2-yl)benzene.

Molecular Properties

Compound Name(2-butoxy-1,1,1-triethoxydecan-2-yl)benzene
PubChem CID151224726
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Name(2-butoxy-1,1,1-triethoxydecan-2-yl)benzene
SMILESCCCCCCCCC(OCCCC)(c1ccccc1)C(OCC)(OCC)OCC
InChIInChI=1S/C26H46O4/c1-6-11-13-14-15-19-22-25(30-23-12-7-2,24-20-17-16-18-21-24)26(27-8-3,28-9-4)29-10-5/h16-18,20-21H,6-15,19,22-23H2,1-5H3
InChIKeyNNAKBJRPHTZLQY-UHFFFAOYSA-N
XLogP7.21
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.21
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

(1-ethoxy-1-phenyldecyl)benzene
CID 150440609
[1,1,1-triethoxy-2-(ethoxymethyl)decan-2-yl]benzene
CID 150875588
2-ethoxy-2-phenyldecan-1-ol
CID 66778528
2-benzyl-1-butoxy-1-ethoxy-1-methoxydecan-2-ol
CID 150746744
15-phenylnonacosan-15-ylbenzene
CID 141310981
7-(7-phenyltridecan-7-ylperoxy)tridecan-7-ylbenzene
CID 154126549
1-octadecoxy-1-phenylethanol
CID 175437177
5-butylhexadecan-5-ylbenzene
CID 173084700
1,1-diphenyldodecan-1-amine
CID 19925745
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688
9H-fluorene;4-phenyl-4-(triethoxymethyl)dodecan-1-amine
CID 159765705
1,1-difluoroheptylbenzene
CID 12070547

Frequently Asked Questions

What is the IUPAC name of (2-butoxy-1,1,1-triethoxydecan-2-yl)benzene?
The IUPAC name of (2-butoxy-1,1,1-triethoxydecan-2-yl)benzene (CID 151224726) is (2-butoxy-1,1,1-triethoxydecan-2-yl)benzene.
What is the SMILES notation for (2-butoxy-1,1,1-triethoxydecan-2-yl)benzene?
The canonical SMILES for (2-butoxy-1,1,1-triethoxydecan-2-yl)benzene is CCCCCCCCC(OCCCC)(c1ccccc1)C(OCC)(OCC)OCC.
What is the InChIKey of (2-butoxy-1,1,1-triethoxydecan-2-yl)benzene?
The InChIKey is NNAKBJRPHTZLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O4/c1-6-11-13-14-15-19-22-25(30-23-12-7-2,24-20-17-16-18-21-24)26(27-8-3,28-9-4)29-10-5/h16-18,20-21H,6-15,19,22-23H2,1-5H3.
What are the key properties of (2-butoxy-1,1,1-triethoxydecan-2-yl)benzene?
(2-butoxy-1,1,1-triethoxydecan-2-yl)benzene has a molecular weight of 422.65 g/mol, XLogP of 7.21, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxy-1,1,1-triethoxydecan-2-yl)benzene is sourced from PubChem (CID 151224726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).