2-benzyl-1-butoxy-1-ethoxy-1-methoxydecan-2-ol

C24H42O4 — CID 150746744

IUPAC2-benzyl-1-butoxy-1-ethoxy-1-methoxydecan-2-ol
SMILESCCCCCCCCC(O)(Cc1ccccc1)C(OC)(OCC)OCCCC
InChIInChI=1S/C24H42O4/c1-5-8-10-11-12-16-19-23(25,21-22-17-14-13-15-18-22)24(26-4,27-7-3)28-20-9-6-2/h13-15,17-18,25H,5-12,16,19-21H2,1-4H3
InChIKeyJUZXKRUQSABNAK-UHFFFAOYSA-N
MW394.60 g/mol
LogP5.86
Rot. Bonds17

About 2-benzyl-1-butoxy-1-ethoxy-1-methoxydecan-2-ol

2-benzyl-1-butoxy-1-ethoxy-1-methoxydecan-2-ol (PubChem CID 150746744) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is 2-benzyl-1-butoxy-1-ethoxy-1-methoxydecan-2-ol.

Molecular Properties

Compound Name2-benzyl-1-butoxy-1-ethoxy-1-methoxydecan-2-ol
PubChem CID150746744
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name2-benzyl-1-butoxy-1-ethoxy-1-methoxydecan-2-ol
SMILESCCCCCCCCC(O)(Cc1ccccc1)C(OC)(OCC)OCCCC
InChIInChI=1S/C24H42O4/c1-5-8-10-11-12-16-19-23(25,21-22-17-14-13-15-18-22)24(26-4,27-7-3)28-20-9-6-2/h13-15,17-18,25H,5-12,16,19-21H2,1-4H3
InChIKeyJUZXKRUQSABNAK-UHFFFAOYSA-N
XLogP5.86
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.86
H-Bond Donors ≤ 51
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

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CID 151224726
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[2-(2-ethoxypropan-2-yl)-2,3,3,4,4-pentafluorodecyl]benzene
CID 150326178
4-(triethoxymethyl)dodecan-4-ol
CID 151198690
1,2-diphenylheptan-2-ol
CID 139785734
[2-(10-benzylnonadecan-10-yloxy)-2-nonylundecyl]benzene
CID 175936461
4-benzyl-N-ethenyl-4-(triethoxymethyl)dodecan-1-amine
CID 151377816
4-(2-hydroxy-1-phenylundecan-2-yl)phenol
CID 175286085
(2-chloro-2-nonyldodecyl)benzene
CID 142488701
2,2-diethylundecylbenzene
CID 151975771
2,2-dibenzyltetradecanoic acid
CID 174897332
(1-ethoxy-1-phenyldecyl)benzene
CID 150440609

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-butoxy-1-ethoxy-1-methoxydecan-2-ol?
The IUPAC name of 2-benzyl-1-butoxy-1-ethoxy-1-methoxydecan-2-ol (CID 150746744) is 2-benzyl-1-butoxy-1-ethoxy-1-methoxydecan-2-ol.
What is the SMILES notation for 2-benzyl-1-butoxy-1-ethoxy-1-methoxydecan-2-ol?
The canonical SMILES for 2-benzyl-1-butoxy-1-ethoxy-1-methoxydecan-2-ol is CCCCCCCCC(O)(Cc1ccccc1)C(OC)(OCC)OCCCC.
What is the InChIKey of 2-benzyl-1-butoxy-1-ethoxy-1-methoxydecan-2-ol?
The InChIKey is JUZXKRUQSABNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4/c1-5-8-10-11-12-16-19-23(25,21-22-17-14-13-15-18-22)24(26-4,27-7-3)28-20-9-6-2/h13-15,17-18,25H,5-12,16,19-21H2,1-4H3.
What are the key properties of 2-benzyl-1-butoxy-1-ethoxy-1-methoxydecan-2-ol?
2-benzyl-1-butoxy-1-ethoxy-1-methoxydecan-2-ol has a molecular weight of 394.60 g/mol, XLogP of 5.86, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-butoxy-1-ethoxy-1-methoxydecan-2-ol is sourced from PubChem (CID 150746744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).