3-[(2S)-oxolan-2-yl]propyl octanoate

C15H28O3 — CID 98092335

IUPAC3-[(2S)-oxolan-2-yl]propyl octanoate
SMILESCCCCCCCC(=O)OCCC[C@@H]1CCCO1
InChIInChI=1S/C15H28O3/c1-2-3-4-5-6-11-15(16)18-13-8-10-14-9-7-12-17-14/h14H,2-13H2,1H3/t14-/m0/s1
InChIKeyKVUNWOCBMHOMRS-AWEZNQCLSA-N
MW256.39 g/mol
LogP3.85
Rot. Bonds10

About 3-[(2S)-oxolan-2-yl]propyl octanoate

3-[(2S)-oxolan-2-yl]propyl octanoate (PubChem CID 98092335) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-[(2S)-oxolan-2-yl]propyl octanoate.

Molecular Properties

Compound Name3-[(2S)-oxolan-2-yl]propyl octanoate
PubChem CID98092335
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name3-[(2S)-oxolan-2-yl]propyl octanoate
SMILESCCCCCCCC(=O)OCCC[C@@H]1CCCO1
InChIInChI=1S/C15H28O3/c1-2-3-4-5-6-11-15(16)18-13-8-10-14-9-7-12-17-14/h14H,2-13H2,1H3/t14-/m0/s1
InChIKeyKVUNWOCBMHOMRS-AWEZNQCLSA-N
XLogP3.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-oxolan-2-yl]propyl nonanoate
CID 98549345
hexyl 3-(oxolan-2-yl)propanoate
CID 78876896
1-O-heptyl 5-O-(oxolan-2-ylmethyl) pentanedioate
CID 91695874
1-O-hexyl 5-O-(oxolan-2-ylmethyl) pentanedioate
CID 91695857
propyl 4-(oxan-2-yl)butanoate
CID 142409064
ethyl 5-(oxolan-2-yl)pentanoate
CID 121220970
hexyl 2-(oxolan-2-yl)acetate
CID 78876080
hexyl 7-(oxiran-2-yl)heptanoate
CID 170189676
1,5-bis[(2S)-oxolan-2-yl]pentan-3-yl dodecanoate
CID 98506341
2-tetradecyloxolane
CID 10683364
butyl hexadecanoate;oxirane
CID 174596591
5-cyclopropylpentyl tetradecanoate
CID 21445891

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-oxolan-2-yl]propyl octanoate?
The IUPAC name of 3-[(2S)-oxolan-2-yl]propyl octanoate (CID 98092335) is 3-[(2S)-oxolan-2-yl]propyl octanoate.
What is the SMILES notation for 3-[(2S)-oxolan-2-yl]propyl octanoate?
The canonical SMILES for 3-[(2S)-oxolan-2-yl]propyl octanoate is CCCCCCCC(=O)OCCC[C@@H]1CCCO1.
What is the InChIKey of 3-[(2S)-oxolan-2-yl]propyl octanoate?
The InChIKey is KVUNWOCBMHOMRS-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H28O3/c1-2-3-4-5-6-11-15(16)18-13-8-10-14-9-7-12-17-14/h14H,2-13H2,1H3/t14-/m0/s1.
What are the key properties of 3-[(2S)-oxolan-2-yl]propyl octanoate?
3-[(2S)-oxolan-2-yl]propyl octanoate has a molecular weight of 256.39 g/mol, XLogP of 3.85, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-oxolan-2-yl]propyl octanoate is sourced from PubChem (CID 98092335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).