5-[1-(3-methylpentoxy)propyl]-3-(2-oxooxolan-3-yl)oxolan-2-one

C17H28O5 — CID 154926309

IUPAC5-[1-(3-methylpentoxy)propyl]-3-(2-oxooxolan-3-yl)oxolan-2-one
SMILESCCC(C)CCOC(CC)C1CC(C2CCOC2=O)C(=O)O1
InChIInChI=1S/C17H28O5/c1-4-11(3)6-8-20-14(5-2)15-10-13(17(19)22-15)12-7-9-21-16(12)18/h11-15H,4-10H2,1-3H3
InChIKeyKSACVNJUFXOVIM-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.71
Rot. Bonds8

About 5-[1-(3-methylpentoxy)propyl]-3-(2-oxooxolan-3-yl)oxolan-2-one

5-[1-(3-methylpentoxy)propyl]-3-(2-oxooxolan-3-yl)oxolan-2-one (PubChem CID 154926309) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is 5-[1-(3-methylpentoxy)propyl]-3-(2-oxooxolan-3-yl)oxolan-2-one.

Molecular Properties

Compound Name5-[1-(3-methylpentoxy)propyl]-3-(2-oxooxolan-3-yl)oxolan-2-one
PubChem CID154926309
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name5-[1-(3-methylpentoxy)propyl]-3-(2-oxooxolan-3-yl)oxolan-2-one
SMILESCCC(C)CCOC(CC)C1CC(C2CCOC2=O)C(=O)O1
InChIInChI=1S/C17H28O5/c1-4-11(3)6-8-20-14(5-2)15-10-13(17(19)22-15)12-7-9-21-16(12)18/h11-15H,4-10H2,1-3H3
InChIKeyKSACVNJUFXOVIM-UHFFFAOYSA-N
XLogP2.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-methylpentoxy)propyl]-3-(2-oxooxolan-3-yl)oxolan-2-one?
The IUPAC name of 5-[1-(3-methylpentoxy)propyl]-3-(2-oxooxolan-3-yl)oxolan-2-one (CID 154926309) is 5-[1-(3-methylpentoxy)propyl]-3-(2-oxooxolan-3-yl)oxolan-2-one.
What is the SMILES notation for 5-[1-(3-methylpentoxy)propyl]-3-(2-oxooxolan-3-yl)oxolan-2-one?
The canonical SMILES for 5-[1-(3-methylpentoxy)propyl]-3-(2-oxooxolan-3-yl)oxolan-2-one is CCC(C)CCOC(CC)C1CC(C2CCOC2=O)C(=O)O1.
What is the InChIKey of 5-[1-(3-methylpentoxy)propyl]-3-(2-oxooxolan-3-yl)oxolan-2-one?
The InChIKey is KSACVNJUFXOVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-4-11(3)6-8-20-14(5-2)15-10-13(17(19)22-15)12-7-9-21-16(12)18/h11-15H,4-10H2,1-3H3.
What are the key properties of 5-[1-(3-methylpentoxy)propyl]-3-(2-oxooxolan-3-yl)oxolan-2-one?
5-[1-(3-methylpentoxy)propyl]-3-(2-oxooxolan-3-yl)oxolan-2-one has a molecular weight of 312.41 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-methylpentoxy)propyl]-3-(2-oxooxolan-3-yl)oxolan-2-one is sourced from PubChem (CID 154926309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).