4-ethyl-2-(4-ethyl-5-hydroxy-2-methyltridec-12-en-2-yl)oxy-2-methyltridec-12-en-5-ol

C32H62O3 — CID 88623875

IUPAC4-ethyl-2-(4-ethyl-5-hydroxy-2-methyltridec-12-en-2-yl)oxy-2-methyltridec-12-en-5-ol
SMILESC=CCCCCCCC(O)C(CC)CC(C)(C)OC(C)(C)CC(CC)C(O)CCCCCCC=C
InChIInChI=1S/C32H62O3/c1-9-13-15-17-19-21-23-29(33)27(11-3)25-31(5,6)35-32(7,8)26-28(12-4)30(34)24-22-20-18-16-14-10-2/h9-10,27-30,33-34H,1-2,11-26H2,3-8H3
InChIKeyFXBZKBWNMFVQPC-UHFFFAOYSA-N
MW494.85 g/mol
LogP9.17
Rot. Bonds24

About 4-ethyl-2-(4-ethyl-5-hydroxy-2-methyltridec-12-en-2-yl)oxy-2-methyltridec-12-en-5-ol

4-ethyl-2-(4-ethyl-5-hydroxy-2-methyltridec-12-en-2-yl)oxy-2-methyltridec-12-en-5-ol (PubChem CID 88623875) has the molecular formula C32H62O3 and a molecular weight of 494.85 g/mol. Its IUPAC name is 4-ethyl-2-(4-ethyl-5-hydroxy-2-methyltridec-12-en-2-yl)oxy-2-methyltridec-12-en-5-ol.

Molecular Properties

Compound Name4-ethyl-2-(4-ethyl-5-hydroxy-2-methyltridec-12-en-2-yl)oxy-2-methyltridec-12-en-5-ol
PubChem CID88623875
Molecular FormulaC32H62O3
Molecular Weight494.85 g/mol
Exact Mass494.47
IUPAC Name4-ethyl-2-(4-ethyl-5-hydroxy-2-methyltridec-12-en-2-yl)oxy-2-methyltridec-12-en-5-ol
SMILESC=CCCCCCCC(O)C(CC)CC(C)(C)OC(C)(C)CC(CC)C(O)CCCCCCC=C
InChIInChI=1S/C32H62O3/c1-9-13-15-17-19-21-23-29(33)27(11-3)25-31(5,6)35-32(7,8)26-28(12-4)30(34)24-22-20-18-16-14-10-2/h9-10,27-30,33-34H,1-2,11-26H2,3-8H3
InChIKeyFXBZKBWNMFVQPC-UHFFFAOYSA-N
XLogP9.17
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.85
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(4-ethyl-5-hydroxy-2-methyltridec-12-en-2-yl)oxy-2-methyltridec-12-en-5-ol?
The IUPAC name of 4-ethyl-2-(4-ethyl-5-hydroxy-2-methyltridec-12-en-2-yl)oxy-2-methyltridec-12-en-5-ol (CID 88623875) is 4-ethyl-2-(4-ethyl-5-hydroxy-2-methyltridec-12-en-2-yl)oxy-2-methyltridec-12-en-5-ol.
What is the SMILES notation for 4-ethyl-2-(4-ethyl-5-hydroxy-2-methyltridec-12-en-2-yl)oxy-2-methyltridec-12-en-5-ol?
The canonical SMILES for 4-ethyl-2-(4-ethyl-5-hydroxy-2-methyltridec-12-en-2-yl)oxy-2-methyltridec-12-en-5-ol is C=CCCCCCCC(O)C(CC)CC(C)(C)OC(C)(C)CC(CC)C(O)CCCCCCC=C.
What is the InChIKey of 4-ethyl-2-(4-ethyl-5-hydroxy-2-methyltridec-12-en-2-yl)oxy-2-methyltridec-12-en-5-ol?
The InChIKey is FXBZKBWNMFVQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O3/c1-9-13-15-17-19-21-23-29(33)27(11-3)25-31(5,6)35-32(7,8)26-28(12-4)30(34)24-22-20-18-16-14-10-2/h9-10,27-30,33-34H,1-2,11-26H2,3-8H3.
What are the key properties of 4-ethyl-2-(4-ethyl-5-hydroxy-2-methyltridec-12-en-2-yl)oxy-2-methyltridec-12-en-5-ol?
4-ethyl-2-(4-ethyl-5-hydroxy-2-methyltridec-12-en-2-yl)oxy-2-methyltridec-12-en-5-ol has a molecular weight of 494.85 g/mol, XLogP of 9.17, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(4-ethyl-5-hydroxy-2-methyltridec-12-en-2-yl)oxy-2-methyltridec-12-en-5-ol is sourced from PubChem (CID 88623875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).