19-(4-hydroxypent-4-enyl)dotriacontan-16-one

C37H72O2 — CID 122462978

IUPAC19-(4-hydroxypent-4-enyl)dotriacontan-16-one
SMILESC=C(O)CCCC(CCCCCCCCCCCCC)CCC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H72O2/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-32-37(39)34-33-36(31-28-29-35(3)38)30-26-24-22-20-18-15-13-11-9-7-5-2/h36,38H,3-34H2,1-2H3
InChIKeyOZRHJJLOZTXSLV-UHFFFAOYSA-N
MW548.98 g/mol
LogP13.38
Rot. Bonds33

About 19-(4-hydroxypent-4-enyl)dotriacontan-16-one

19-(4-hydroxypent-4-enyl)dotriacontan-16-one (PubChem CID 122462978) has the molecular formula C37H72O2 and a molecular weight of 548.98 g/mol. Its IUPAC name is 19-(4-hydroxypent-4-enyl)dotriacontan-16-one.

Molecular Properties

Compound Name19-(4-hydroxypent-4-enyl)dotriacontan-16-one
PubChem CID122462978
Molecular FormulaC37H72O2
Molecular Weight548.98 g/mol
Exact Mass548.55
IUPAC Name19-(4-hydroxypent-4-enyl)dotriacontan-16-one
SMILESC=C(O)CCCC(CCCCCCCCCCCCC)CCC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H72O2/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-32-37(39)34-33-36(31-28-29-35(3)38)30-26-24-22-20-18-15-13-11-9-7-5-2/h36,38H,3-34H2,1-2H3
InChIKeyOZRHJJLOZTXSLV-UHFFFAOYSA-N
XLogP13.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.98
LogP ≤ 513.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 19-(4-hydroxypent-4-enyl)dotriacontan-16-one?
The IUPAC name of 19-(4-hydroxypent-4-enyl)dotriacontan-16-one (CID 122462978) is 19-(4-hydroxypent-4-enyl)dotriacontan-16-one.
What is the SMILES notation for 19-(4-hydroxypent-4-enyl)dotriacontan-16-one?
The canonical SMILES for 19-(4-hydroxypent-4-enyl)dotriacontan-16-one is C=C(O)CCCC(CCCCCCCCCCCCC)CCC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 19-(4-hydroxypent-4-enyl)dotriacontan-16-one?
The InChIKey is OZRHJJLOZTXSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72O2/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-32-37(39)34-33-36(31-28-29-35(3)38)30-26-24-22-20-18-15-13-11-9-7-5-2/h36,38H,3-34H2,1-2H3.
What are the key properties of 19-(4-hydroxypent-4-enyl)dotriacontan-16-one?
19-(4-hydroxypent-4-enyl)dotriacontan-16-one has a molecular weight of 548.98 g/mol, XLogP of 13.38, 33 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(4-hydroxypent-4-enyl)dotriacontan-16-one is sourced from PubChem (CID 122462978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).