5-[6-methyl-7-(oxan-2-yloxy)octyl]oxolan-2-one

C18H32O4 — CID 58370763

IUPAC5-[6-methyl-7-(oxan-2-yloxy)octyl]oxolan-2-one
SMILESCC(CCCCCC1CCC(=O)O1)C(C)OC1CCCCO1
InChIInChI=1S/C18H32O4/c1-14(15(2)21-18-10-6-7-13-20-18)8-4-3-5-9-16-11-12-17(19)22-16/h14-16,18H,3-13H2,1-2H3
InChIKeySRVVKFPOTDABSU-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.21
Rot. Bonds9

About 5-[6-methyl-7-(oxan-2-yloxy)octyl]oxolan-2-one

5-[6-methyl-7-(oxan-2-yloxy)octyl]oxolan-2-one (PubChem CID 58370763) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 5-[6-methyl-7-(oxan-2-yloxy)octyl]oxolan-2-one.

Molecular Properties

Compound Name5-[6-methyl-7-(oxan-2-yloxy)octyl]oxolan-2-one
PubChem CID58370763
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name5-[6-methyl-7-(oxan-2-yloxy)octyl]oxolan-2-one
SMILESCC(CCCCCC1CCC(=O)O1)C(C)OC1CCCCO1
InChIInChI=1S/C18H32O4/c1-14(15(2)21-18-10-6-7-13-20-18)8-4-3-5-9-16-11-12-17(19)22-16/h14-16,18H,3-13H2,1-2H3
InChIKeySRVVKFPOTDABSU-UHFFFAOYSA-N
XLogP4.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-methyl-7-(oxan-2-yloxy)octyl]oxolan-2-one?
The IUPAC name of 5-[6-methyl-7-(oxan-2-yloxy)octyl]oxolan-2-one (CID 58370763) is 5-[6-methyl-7-(oxan-2-yloxy)octyl]oxolan-2-one.
What is the SMILES notation for 5-[6-methyl-7-(oxan-2-yloxy)octyl]oxolan-2-one?
The canonical SMILES for 5-[6-methyl-7-(oxan-2-yloxy)octyl]oxolan-2-one is CC(CCCCCC1CCC(=O)O1)C(C)OC1CCCCO1.
What is the InChIKey of 5-[6-methyl-7-(oxan-2-yloxy)octyl]oxolan-2-one?
The InChIKey is SRVVKFPOTDABSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-14(15(2)21-18-10-6-7-13-20-18)8-4-3-5-9-16-11-12-17(19)22-16/h14-16,18H,3-13H2,1-2H3.
What are the key properties of 5-[6-methyl-7-(oxan-2-yloxy)octyl]oxolan-2-one?
5-[6-methyl-7-(oxan-2-yloxy)octyl]oxolan-2-one has a molecular weight of 312.45 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-methyl-7-(oxan-2-yloxy)octyl]oxolan-2-one is sourced from PubChem (CID 58370763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).