(10Z)-13,13-dihexyl-1-oxacyclotridec-10-en-2-one

C24H44O2 — CID 154700816

IUPAC(10Z)-13,13-dihexyl-1-oxacyclotridec-10-en-2-one
SMILESCCCCCCC1(CCCCCC)C/C=C\CCCCCCCC(=O)O1
InChIInChI=1S/C24H44O2/c1-3-5-7-16-20-24(21-17-8-6-4-2)22-18-14-12-10-9-11-13-15-19-23(25)26-24/h14,18H,3-13,15-17,19-22H2,1-2H3/b18-14-
InChIKeyYMQLNJVKVHSXEZ-JXAWBTAJSA-N
MW364.61 g/mol
LogP7.90
Rot. Bonds10

About (10Z)-13,13-dihexyl-1-oxacyclotridec-10-en-2-one

(10Z)-13,13-dihexyl-1-oxacyclotridec-10-en-2-one (PubChem CID 154700816) has the molecular formula C24H44O2 and a molecular weight of 364.61 g/mol. Its IUPAC name is (10Z)-13,13-dihexyl-1-oxacyclotridec-10-en-2-one.

Molecular Properties

Compound Name(10Z)-13,13-dihexyl-1-oxacyclotridec-10-en-2-one
PubChem CID154700816
Molecular FormulaC24H44O2
Molecular Weight364.61 g/mol
Exact Mass364.33
IUPAC Name(10Z)-13,13-dihexyl-1-oxacyclotridec-10-en-2-one
SMILESCCCCCCC1(CCCCCC)C/C=C\CCCCCCCC(=O)O1
InChIInChI=1S/C24H44O2/c1-3-5-7-16-20-24(21-17-8-6-4-2)22-18-14-12-10-9-11-13-15-19-23(25)26-24/h14,18H,3-13,15-17,19-22H2,1-2H3/b18-14-
InChIKeyYMQLNJVKVHSXEZ-JXAWBTAJSA-N
XLogP7.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.61
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxy-4-methyl decenoic acid gamma lactone, (7Z)-
CID 11332852
Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Chaulmoogric acid ethyl ester
CID 23615635
Linalyl octanoate
CID 61435
Hexyldecyl Oleate
CID 6433037
Octyldodecyl Oleate
CID 6436561
Isodecyl Oleate
CID 6436737
Ethylhexyl Oleate
CID 6438028
2,5-Furandione, dihydro-3-(tetrapropenyl)-
CID 6438029
Butyloctyl Oleate
CID 71587487
Isostearyl Erucate
CID 91668147

Frequently Asked Questions

What is the IUPAC name of (10Z)-13,13-dihexyl-1-oxacyclotridec-10-en-2-one?
The IUPAC name of (10Z)-13,13-dihexyl-1-oxacyclotridec-10-en-2-one (CID 154700816) is (10Z)-13,13-dihexyl-1-oxacyclotridec-10-en-2-one.
What is the SMILES notation for (10Z)-13,13-dihexyl-1-oxacyclotridec-10-en-2-one?
The canonical SMILES for (10Z)-13,13-dihexyl-1-oxacyclotridec-10-en-2-one is CCCCCCC1(CCCCCC)C/C=C\CCCCCCCC(=O)O1.
What is the InChIKey of (10Z)-13,13-dihexyl-1-oxacyclotridec-10-en-2-one?
The InChIKey is YMQLNJVKVHSXEZ-JXAWBTAJSA-N. The full InChI is InChI=1S/C24H44O2/c1-3-5-7-16-20-24(21-17-8-6-4-2)22-18-14-12-10-9-11-13-15-19-23(25)26-24/h14,18H,3-13,15-17,19-22H2,1-2H3/b18-14-.
What are the key properties of (10Z)-13,13-dihexyl-1-oxacyclotridec-10-en-2-one?
(10Z)-13,13-dihexyl-1-oxacyclotridec-10-en-2-one has a molecular weight of 364.61 g/mol, XLogP of 7.90, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z)-13,13-dihexyl-1-oxacyclotridec-10-en-2-one is sourced from PubChem (CID 154700816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).