10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol

C24H42O2 — CID 131752352

IUPAC10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCCCCCCCCCO)cc1
InChIInChI=1S/C24H42O2/c1-23(2,3)20-24(4,5)21-14-16-22(17-15-21)26-19-13-11-9-7-6-8-10-12-18-25/h14-17,25H,6-13,18-20H2,1-5H3
InChIKeyYHBHQYRDAVETGQ-UHFFFAOYSA-N
MW362.60 g/mol
LogP6.89
Rot. Bonds13

About 10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol

10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol (PubChem CID 131752352) has the molecular formula C24H42O2 and a molecular weight of 362.60 g/mol. Its IUPAC name is 10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol.

Molecular Properties

Compound Name10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol
PubChem CID131752352
Molecular FormulaC24H42O2
Molecular Weight362.60 g/mol
Exact Mass362.32
IUPAC Name10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCCCCCCCCCO)cc1
InChIInChI=1S/C24H42O2/c1-23(2,3)20-24(4,5)21-14-16-22(17-15-21)26-19-13-11-9-7-6-8-10-12-18-25/h14-17,25H,6-13,18-20H2,1-5H3
InChIKeyYHBHQYRDAVETGQ-UHFFFAOYSA-N
XLogP6.89
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol?
The IUPAC name of 10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol (CID 131752352) is 10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol.
What is the SMILES notation for 10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol?
The canonical SMILES for 10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol is CC(C)(C)CC(C)(C)c1ccc(OCCCCCCCCCCO)cc1.
What is the InChIKey of 10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol?
The InChIKey is YHBHQYRDAVETGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O2/c1-23(2,3)20-24(4,5)21-14-16-22(17-15-21)26-19-13-11-9-7-6-8-10-12-18-25/h14-17,25H,6-13,18-20H2,1-5H3.
What are the key properties of 10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol?
10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol has a molecular weight of 362.60 g/mol, XLogP of 6.89, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol is sourced from PubChem (CID 131752352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).