10-(6-heptadec-1-en-2-yloxyhexyl)-10-methyl-18-methylidenetritriacontan-4-one

C58H112O2 — CID 170264376

IUPAC10-(6-heptadec-1-en-2-yloxyhexyl)-10-methyl-18-methylidenetritriacontan-4-one
SMILESC=C(CCCCCCCCCCCCCCC)CCCCCCCC(C)(CCCCCCOC(=C)CCCCCCCCCCCCCCC)CCCCCC(=O)CCC
InChIInChI=1S/C58H112O2/c1-7-10-12-14-16-18-20-22-24-26-28-31-38-47-55(4)48-39-32-30-34-42-51-58(6,53-44-37-41-50-57(59)46-9-3)52-43-35-36-45-54-60-56(5)49-40-33-29-27-25-23-21-19-17-15-13-11-8-2/h4-5,7-54H2,1-3,6H3
InChIKeyNNPADANHKOWFRE-UHFFFAOYSA-N
MW841.53 g/mol
LogP21.04
Rot. Bonds52

About 10-(6-heptadec-1-en-2-yloxyhexyl)-10-methyl-18-methylidenetritriacontan-4-one

10-(6-heptadec-1-en-2-yloxyhexyl)-10-methyl-18-methylidenetritriacontan-4-one (PubChem CID 170264376) has the molecular formula C58H112O2 and a molecular weight of 841.53 g/mol. Its IUPAC name is 10-(6-heptadec-1-en-2-yloxyhexyl)-10-methyl-18-methylidenetritriacontan-4-one.

Molecular Properties

Compound Name10-(6-heptadec-1-en-2-yloxyhexyl)-10-methyl-18-methylidenetritriacontan-4-one
PubChem CID170264376
Molecular FormulaC58H112O2
Molecular Weight841.53 g/mol
Exact Mass840.87
IUPAC Name10-(6-heptadec-1-en-2-yloxyhexyl)-10-methyl-18-methylidenetritriacontan-4-one
SMILESC=C(CCCCCCCCCCCCCCC)CCCCCCCC(C)(CCCCCCOC(=C)CCCCCCCCCCCCCCC)CCCCCC(=O)CCC
InChIInChI=1S/C58H112O2/c1-7-10-12-14-16-18-20-22-24-26-28-31-38-47-55(4)48-39-32-30-34-42-51-58(6,53-44-37-41-50-57(59)46-9-3)52-43-35-36-45-54-60-56(5)49-40-33-29-27-25-23-21-19-17-15-13-11-8-2/h4-5,7-54H2,1-3,6H3
InChIKeyNNPADANHKOWFRE-UHFFFAOYSA-N
XLogP21.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds52
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.53
LogP ≤ 521.04
H-Bond Donors ≤ 50
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(6-heptadec-1-en-2-yloxyhexyl)-10-methyl-18-methylidenetritriacontan-4-one?
The IUPAC name of 10-(6-heptadec-1-en-2-yloxyhexyl)-10-methyl-18-methylidenetritriacontan-4-one (CID 170264376) is 10-(6-heptadec-1-en-2-yloxyhexyl)-10-methyl-18-methylidenetritriacontan-4-one.
What is the SMILES notation for 10-(6-heptadec-1-en-2-yloxyhexyl)-10-methyl-18-methylidenetritriacontan-4-one?
The canonical SMILES for 10-(6-heptadec-1-en-2-yloxyhexyl)-10-methyl-18-methylidenetritriacontan-4-one is C=C(CCCCCCCCCCCCCCC)CCCCCCCC(C)(CCCCCCOC(=C)CCCCCCCCCCCCCCC)CCCCCC(=O)CCC.
What is the InChIKey of 10-(6-heptadec-1-en-2-yloxyhexyl)-10-methyl-18-methylidenetritriacontan-4-one?
The InChIKey is NNPADANHKOWFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H112O2/c1-7-10-12-14-16-18-20-22-24-26-28-31-38-47-55(4)48-39-32-30-34-42-51-58(6,53-44-37-41-50-57(59)46-9-3)52-43-35-36-45-54-60-56(5)49-40-33-29-27-25-23-21-19-17-15-13-11-8-2/h4-5,7-54H2,1-3,6H3.
What are the key properties of 10-(6-heptadec-1-en-2-yloxyhexyl)-10-methyl-18-methylidenetritriacontan-4-one?
10-(6-heptadec-1-en-2-yloxyhexyl)-10-methyl-18-methylidenetritriacontan-4-one has a molecular weight of 841.53 g/mol, XLogP of 21.04, 52 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(6-heptadec-1-en-2-yloxyhexyl)-10-methyl-18-methylidenetritriacontan-4-one is sourced from PubChem (CID 170264376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).