1-(3-hexylundec-1-en-2-yloxy)icosan-10-ol;undecan-2-one

C48H96O3 — CID 163255812

IUPAC1-(3-hexylundec-1-en-2-yloxy)icosan-10-ol;undecan-2-one
SMILESC=C(OCCCCCCCCCC(O)CCCCCCCCCC)C(CCCCCC)CCCCCCCC.CCCCCCCCCC(C)=O
InChIInChI=1S/C37H74O2.C11H22O/c1-5-8-11-14-16-18-22-27-32-37(38)33-28-23-19-17-20-24-29-34-39-35(4)36(30-25-13-10-7-3)31-26-21-15-12-9-6-2;1-3-4-5-6-7-8-9-10-11(2)12/h36-38H,4-34H2,1-3H3;3-10H2,1-2H3
InChIKeyXQJMECYCDYOYBO-UHFFFAOYSA-N
MW721.29 g/mol
LogP16.58
Rot. Bonds41

About 1-(3-hexylundec-1-en-2-yloxy)icosan-10-ol;undecan-2-one

1-(3-hexylundec-1-en-2-yloxy)icosan-10-ol;undecan-2-one (PubChem CID 163255812) has the molecular formula C48H96O3 and a molecular weight of 721.29 g/mol. Its IUPAC name is 1-(3-hexylundec-1-en-2-yloxy)icosan-10-ol;undecan-2-one.

Molecular Properties

Compound Name1-(3-hexylundec-1-en-2-yloxy)icosan-10-ol;undecan-2-one
PubChem CID163255812
Molecular FormulaC48H96O3
Molecular Weight721.29 g/mol
Exact Mass720.74
IUPAC Name1-(3-hexylundec-1-en-2-yloxy)icosan-10-ol;undecan-2-one
SMILESC=C(OCCCCCCCCCC(O)CCCCCCCCCC)C(CCCCCC)CCCCCCCC.CCCCCCCCCC(C)=O
InChIInChI=1S/C37H74O2.C11H22O/c1-5-8-11-14-16-18-22-27-32-37(38)33-28-23-19-17-20-24-29-34-39-35(4)36(30-25-13-10-7-3)31-26-21-15-12-9-6-2;1-3-4-5-6-7-8-9-10-11(2)12/h36-38H,4-34H2,1-3H3;3-10H2,1-2H3
InChIKeyXQJMECYCDYOYBO-UHFFFAOYSA-N
XLogP16.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.29
LogP ≤ 516.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hexylundec-1-en-2-yloxy)icosan-10-ol;undecan-2-one?
The IUPAC name of 1-(3-hexylundec-1-en-2-yloxy)icosan-10-ol;undecan-2-one (CID 163255812) is 1-(3-hexylundec-1-en-2-yloxy)icosan-10-ol;undecan-2-one.
What is the SMILES notation for 1-(3-hexylundec-1-en-2-yloxy)icosan-10-ol;undecan-2-one?
The canonical SMILES for 1-(3-hexylundec-1-en-2-yloxy)icosan-10-ol;undecan-2-one is C=C(OCCCCCCCCCC(O)CCCCCCCCCC)C(CCCCCC)CCCCCCCC.CCCCCCCCCC(C)=O.
What is the InChIKey of 1-(3-hexylundec-1-en-2-yloxy)icosan-10-ol;undecan-2-one?
The InChIKey is XQJMECYCDYOYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74O2.C11H22O/c1-5-8-11-14-16-18-22-27-32-37(38)33-28-23-19-17-20-24-29-34-39-35(4)36(30-25-13-10-7-3)31-26-21-15-12-9-6-2;1-3-4-5-6-7-8-9-10-11(2)12/h36-38H,4-34H2,1-3H3;3-10H2,1-2H3.
What are the key properties of 1-(3-hexylundec-1-en-2-yloxy)icosan-10-ol;undecan-2-one?
1-(3-hexylundec-1-en-2-yloxy)icosan-10-ol;undecan-2-one has a molecular weight of 721.29 g/mol, XLogP of 16.58, 41 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hexylundec-1-en-2-yloxy)icosan-10-ol;undecan-2-one is sourced from PubChem (CID 163255812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).