(2,5-dimethylidenecyclopentyl) 22-oxotricosanoate

C30H52O3 — CID 176869985

IUPAC(2,5-dimethylidenecyclopentyl) 22-oxotricosanoate
SMILESC=C1CCC(=C)C1OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)=O
InChIInChI=1S/C30H52O3/c1-26-24-25-27(2)30(26)33-29(32)23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-28(3)31/h30H,1-2,4-25H2,3H3
InChIKeyKMDGLFORGBOYNZ-UHFFFAOYSA-N
MW460.74 g/mol
LogP9.20
Rot. Bonds22

About (2,5-dimethylidenecyclopentyl) 22-oxotricosanoate

(2,5-dimethylidenecyclopentyl) 22-oxotricosanoate (PubChem CID 176869985) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is (2,5-dimethylidenecyclopentyl) 22-oxotricosanoate.

Molecular Properties

Compound Name(2,5-dimethylidenecyclopentyl) 22-oxotricosanoate
PubChem CID176869985
Molecular FormulaC30H52O3
Molecular Weight460.74 g/mol
Exact Mass460.39
IUPAC Name(2,5-dimethylidenecyclopentyl) 22-oxotricosanoate
SMILESC=C1CCC(=C)C1OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)=O
InChIInChI=1S/C30H52O3/c1-26-24-25-27(2)30(26)33-29(32)23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-28(3)31/h30H,1-2,4-25H2,3H3
InChIKeyKMDGLFORGBOYNZ-UHFFFAOYSA-N
XLogP9.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 59.20
H-Bond Donors ≤ 50
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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Related Compounds

3-Methylidene-5-tridecyloxolan-2-one
CID 118708706
2(3H)-Furanone, dihydro-3-methylene-5-pentyl-
CID 10583238
3-Methylidene-5-undecyloxolan-2-one
CID 44265392
(5S)-5-Methyl-4-(12-oxononacosyl)-2(5H)-furanone
CID 163104542
2(3H)-Furanone, 5-hexyldihydro-3-methylene-
CID 10856134
Ethyl 2-methylenetridecanoate
CID 13661680
5-Dodecyl-3-methylideneoxolan-2-one
CID 134865716
3-Methylidene-5-octyloxolan-2-one
CID 13466844
10-Fluorodecyl 2-methylideneicosanoate
CID 54190719
Dodecyl 9-fluoro-2-methylidenenonanoate
CID 89916737
1-Fluorohexyl 2-methylidenetridecanoate
CID 145816350
1-Fluorooctyl 2-methylidenepentadecanoate
CID 156661913

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylidenecyclopentyl) 22-oxotricosanoate?
The IUPAC name of (2,5-dimethylidenecyclopentyl) 22-oxotricosanoate (CID 176869985) is (2,5-dimethylidenecyclopentyl) 22-oxotricosanoate.
What is the SMILES notation for (2,5-dimethylidenecyclopentyl) 22-oxotricosanoate?
The canonical SMILES for (2,5-dimethylidenecyclopentyl) 22-oxotricosanoate is C=C1CCC(=C)C1OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)=O.
What is the InChIKey of (2,5-dimethylidenecyclopentyl) 22-oxotricosanoate?
The InChIKey is KMDGLFORGBOYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O3/c1-26-24-25-27(2)30(26)33-29(32)23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-28(3)31/h30H,1-2,4-25H2,3H3.
What are the key properties of (2,5-dimethylidenecyclopentyl) 22-oxotricosanoate?
(2,5-dimethylidenecyclopentyl) 22-oxotricosanoate has a molecular weight of 460.74 g/mol, XLogP of 9.20, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylidenecyclopentyl) 22-oxotricosanoate is sourced from PubChem (CID 176869985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).