(3S,5S)-5-[(1R)-1,2-dibutoxyethyl]-3-propan-2-yloxolan-2-one

C17H32O4 — CID 70294846

IUPAC(3S,5S)-5-[(1R)-1,2-dibutoxyethyl]-3-propan-2-yloxolan-2-one
SMILESCCCCOC[C@@H](OCCCC)[C@@H]1C[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C17H32O4/c1-5-7-9-19-12-16(20-10-8-6-2)15-11-14(13(3)4)17(18)21-15/h13-16H,5-12H2,1-4H3/t14-,15-,16+/m0/s1
InChIKeyFLCQJSSSTYGVLS-HRCADAONSA-N
MW300.44 g/mol
LogP3.58
Rot. Bonds11

About (3S,5S)-5-[(1R)-1,2-dibutoxyethyl]-3-propan-2-yloxolan-2-one

(3S,5S)-5-[(1R)-1,2-dibutoxyethyl]-3-propan-2-yloxolan-2-one (PubChem CID 70294846) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is (3S,5S)-5-[(1R)-1,2-dibutoxyethyl]-3-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-5-[(1R)-1,2-dibutoxyethyl]-3-propan-2-yloxolan-2-one
PubChem CID70294846
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name(3S,5S)-5-[(1R)-1,2-dibutoxyethyl]-3-propan-2-yloxolan-2-one
SMILESCCCCOC[C@@H](OCCCC)[C@@H]1C[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C17H32O4/c1-5-7-9-19-12-16(20-10-8-6-2)15-11-14(13(3)4)17(18)21-15/h13-16H,5-12H2,1-4H3/t14-,15-,16+/m0/s1
InChIKeyFLCQJSSSTYGVLS-HRCADAONSA-N
XLogP3.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.58
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 (3S,5S)-5-[(1R)-1,2-dibutoxyethyl]-3-propan-2-yloxolan-2-one?
The IUPAC name of (3S,5S)-5-[(1R)-1,2-dibutoxyethyl]-3-propan-2-yloxolan-2-one (CID 70294846) is (3S,5S)-5-[(1R)-1,2-dibutoxyethyl]-3-propan-2-yloxolan-2-one.
What is the SMILES notation for (3S,5S)-5-[(1R)-1,2-dibutoxyethyl]-3-propan-2-yloxolan-2-one?
The canonical SMILES for (3S,5S)-5-[(1R)-1,2-dibutoxyethyl]-3-propan-2-yloxolan-2-one is CCCCOC[C@@H](OCCCC)[C@@H]1C[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of (3S,5S)-5-[(1R)-1,2-dibutoxyethyl]-3-propan-2-yloxolan-2-one?
The InChIKey is FLCQJSSSTYGVLS-HRCADAONSA-N. The full InChI is InChI=1S/C17H32O4/c1-5-7-9-19-12-16(20-10-8-6-2)15-11-14(13(3)4)17(18)21-15/h13-16H,5-12H2,1-4H3/t14-,15-,16+/m0/s1.
What are the key properties of (3S,5S)-5-[(1R)-1,2-dibutoxyethyl]-3-propan-2-yloxolan-2-one?
(3S,5S)-5-[(1R)-1,2-dibutoxyethyl]-3-propan-2-yloxolan-2-one has a molecular weight of 300.44 g/mol, XLogP of 3.58, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[(1R)-1,2-dibutoxyethyl]-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 70294846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).