1-(3-hydroxy-2,2,4-trimethyl-5-pentyldecoxy)-2,2,4-trimethyl-5-pentyldecane-1,3-diol

C36H74O4 — CID 56983008

IUPAC1-(3-hydroxy-2,2,4-trimethyl-5-pentyldecoxy)-2,2,4-trimethyl-5-pentyldecane-1,3-diol
SMILESCCCCCC(CCCCC)C(C)C(O)C(C)(C)COC(O)C(C)(C)C(O)C(C)C(CCCCC)CCCCC
InChIInChI=1S/C36H74O4/c1-11-15-19-23-30(24-20-16-12-2)28(5)32(37)35(7,8)27-40-34(39)36(9,10)33(38)29(6)31(25-21-17-13-3)26-22-18-14-4/h28-34,37-39H,11-27H2,1-10H3
InChIKeyVABBHPLCIVICKS-UHFFFAOYSA-N
MW570.98 g/mol
LogP9.92
Rot. Bonds26

About 1-(3-hydroxy-2,2,4-trimethyl-5-pentyldecoxy)-2,2,4-trimethyl-5-pentyldecane-1,3-diol

1-(3-hydroxy-2,2,4-trimethyl-5-pentyldecoxy)-2,2,4-trimethyl-5-pentyldecane-1,3-diol (PubChem CID 56983008) has the molecular formula C36H74O4 and a molecular weight of 570.98 g/mol. Its IUPAC name is 1-(3-hydroxy-2,2,4-trimethyl-5-pentyldecoxy)-2,2,4-trimethyl-5-pentyldecane-1,3-diol.

Molecular Properties

Compound Name1-(3-hydroxy-2,2,4-trimethyl-5-pentyldecoxy)-2,2,4-trimethyl-5-pentyldecane-1,3-diol
PubChem CID56983008
Molecular FormulaC36H74O4
Molecular Weight570.98 g/mol
Exact Mass570.56
IUPAC Name1-(3-hydroxy-2,2,4-trimethyl-5-pentyldecoxy)-2,2,4-trimethyl-5-pentyldecane-1,3-diol
SMILESCCCCCC(CCCCC)C(C)C(O)C(C)(C)COC(O)C(C)(C)C(O)C(C)C(CCCCC)CCCCC
InChIInChI=1S/C36H74O4/c1-11-15-19-23-30(24-20-16-12-2)28(5)32(37)35(7,8)27-40-34(39)36(9,10)33(38)29(6)31(25-21-17-13-3)26-22-18-14-4/h28-34,37-39H,11-27H2,1-10H3
InChIKeyVABBHPLCIVICKS-UHFFFAOYSA-N
XLogP9.92
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.98
LogP ≤ 59.92
H-Bond Donors ≤ 53
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'}

Analyze 1-(3-hydroxy-2,2,4-trimethyl-5-pentyldecoxy)-2,2,4-trimethyl-5-pentyldecane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2,2,4-trimethyl-5-pentyldecoxy)-2,2,4-trimethyl-5-pentyldecane-1,3-diol?
The IUPAC name of 1-(3-hydroxy-2,2,4-trimethyl-5-pentyldecoxy)-2,2,4-trimethyl-5-pentyldecane-1,3-diol (CID 56983008) is 1-(3-hydroxy-2,2,4-trimethyl-5-pentyldecoxy)-2,2,4-trimethyl-5-pentyldecane-1,3-diol.
What is the SMILES notation for 1-(3-hydroxy-2,2,4-trimethyl-5-pentyldecoxy)-2,2,4-trimethyl-5-pentyldecane-1,3-diol?
The canonical SMILES for 1-(3-hydroxy-2,2,4-trimethyl-5-pentyldecoxy)-2,2,4-trimethyl-5-pentyldecane-1,3-diol is CCCCCC(CCCCC)C(C)C(O)C(C)(C)COC(O)C(C)(C)C(O)C(C)C(CCCCC)CCCCC.
What is the InChIKey of 1-(3-hydroxy-2,2,4-trimethyl-5-pentyldecoxy)-2,2,4-trimethyl-5-pentyldecane-1,3-diol?
The InChIKey is VABBHPLCIVICKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74O4/c1-11-15-19-23-30(24-20-16-12-2)28(5)32(37)35(7,8)27-40-34(39)36(9,10)33(38)29(6)31(25-21-17-13-3)26-22-18-14-4/h28-34,37-39H,11-27H2,1-10H3.
What are the key properties of 1-(3-hydroxy-2,2,4-trimethyl-5-pentyldecoxy)-2,2,4-trimethyl-5-pentyldecane-1,3-diol?
1-(3-hydroxy-2,2,4-trimethyl-5-pentyldecoxy)-2,2,4-trimethyl-5-pentyldecane-1,3-diol has a molecular weight of 570.98 g/mol, XLogP of 9.92, 26 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2,2,4-trimethyl-5-pentyldecoxy)-2,2,4-trimethyl-5-pentyldecane-1,3-diol is sourced from PubChem (CID 56983008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).