5-hydroxy-4-(4,4,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)oxolan-2-one

C22H40O3 — CID 130382765

IUPAC5-hydroxy-4-(4,4,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)oxolan-2-one
SMILESC=C(CC1CC(=O)OC1O)CC(C)(C)C(C)(C)CC(C)(C)C(C)(C)C
InChIInChI=1S/C22H40O3/c1-15(11-16-12-17(23)25-18(16)24)13-20(5,6)22(9,10)14-21(7,8)19(2,3)4/h16,18,24H,1,11-14H2,2-10H3
InChIKeyCLPCNDUTVQVWQU-UHFFFAOYSA-N
MW352.56 g/mol
LogP5.72
Rot. Bonds7

About 5-hydroxy-4-(4,4,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)oxolan-2-one

5-hydroxy-4-(4,4,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)oxolan-2-one (PubChem CID 130382765) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is 5-hydroxy-4-(4,4,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)oxolan-2-one.

Molecular Properties

Compound Name5-hydroxy-4-(4,4,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)oxolan-2-one
PubChem CID130382765
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name5-hydroxy-4-(4,4,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)oxolan-2-one
SMILESC=C(CC1CC(=O)OC1O)CC(C)(C)C(C)(C)CC(C)(C)C(C)(C)C
InChIInChI=1S/C22H40O3/c1-15(11-16-12-17(23)25-18(16)24)13-20(5,6)22(9,10)14-21(7,8)19(2,3)4/h16,18,24H,1,11-14H2,2-10H3
InChIKeyCLPCNDUTVQVWQU-UHFFFAOYSA-N
XLogP5.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-(4,4,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)oxolan-2-one?
The IUPAC name of 5-hydroxy-4-(4,4,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)oxolan-2-one (CID 130382765) is 5-hydroxy-4-(4,4,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)oxolan-2-one.
What is the SMILES notation for 5-hydroxy-4-(4,4,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)oxolan-2-one?
The canonical SMILES for 5-hydroxy-4-(4,4,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)oxolan-2-one is C=C(CC1CC(=O)OC1O)CC(C)(C)C(C)(C)CC(C)(C)C(C)(C)C.
What is the InChIKey of 5-hydroxy-4-(4,4,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)oxolan-2-one?
The InChIKey is CLPCNDUTVQVWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O3/c1-15(11-16-12-17(23)25-18(16)24)13-20(5,6)22(9,10)14-21(7,8)19(2,3)4/h16,18,24H,1,11-14H2,2-10H3.
What are the key properties of 5-hydroxy-4-(4,4,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)oxolan-2-one?
5-hydroxy-4-(4,4,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)oxolan-2-one has a molecular weight of 352.56 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-(4,4,5,5,7,7,8,8-octamethyl-2-methylidenenonyl)oxolan-2-one is sourced from PubChem (CID 130382765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).