hexyl 2-(oxolan-2-yl)acetate

C12H22O3 — CID 78876080

IUPAChexyl 2-(oxolan-2-yl)acetate
SMILESCCCCCCOC(=O)CC1CCCO1
InChIInChI=1S/C12H22O3/c1-2-3-4-5-8-15-12(13)10-11-7-6-9-14-11/h11H,2-10H2,1H3
InChIKeyTVCDMYCWYTWRQB-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.68
Rot. Bonds7

About hexyl 2-(oxolan-2-yl)acetate

hexyl 2-(oxolan-2-yl)acetate (PubChem CID 78876080) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is hexyl 2-(oxolan-2-yl)acetate.

Molecular Properties

Compound Namehexyl 2-(oxolan-2-yl)acetate
PubChem CID78876080
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Namehexyl 2-(oxolan-2-yl)acetate
SMILESCCCCCCOC(=O)CC1CCCO1
InChIInChI=1S/C12H22O3/c1-2-3-4-5-8-15-12(13)10-11-7-6-9-14-11/h11H,2-10H2,1H3
InChIKeyTVCDMYCWYTWRQB-UHFFFAOYSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.68
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

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
4-oxopentyl 2-(oxolan-2-yl)acetate
CID 78875192
3-[(2R)-oxolan-2-yl]propyl nonanoate
CID 98549345
3-[(2S)-oxolan-2-yl]propyl octanoate
CID 98092335
ethyl 2-(oxepan-2-yl)acetate
CID 14174537
hexyl oxan-2-ylmethyl carbonate
CID 67045710
(2-ethoxy-2-oxoethyl) 2-(oxolan-2-yl)acetate
CID 78876031
2-O-(oxolan-2-ylmethyl) 1-O-tetradecyl benzene-1,2-dicarboxylate
CID 6421095
1-O-nonyl 2-O-(oxolan-2-ylmethyl) benzene-1,2-dicarboxylate
CID 6421096
propyl 4-(oxan-2-yl)butanoate
CID 142409064

Frequently Asked Questions

What is the IUPAC name of hexyl 2-(oxolan-2-yl)acetate?
The IUPAC name of hexyl 2-(oxolan-2-yl)acetate (CID 78876080) is hexyl 2-(oxolan-2-yl)acetate.
What is the SMILES notation for hexyl 2-(oxolan-2-yl)acetate?
The canonical SMILES for hexyl 2-(oxolan-2-yl)acetate is CCCCCCOC(=O)CC1CCCO1.
What is the InChIKey of hexyl 2-(oxolan-2-yl)acetate?
The InChIKey is TVCDMYCWYTWRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-2-3-4-5-8-15-12(13)10-11-7-6-9-14-11/h11H,2-10H2,1H3.
What are the key properties of hexyl 2-(oxolan-2-yl)acetate?
hexyl 2-(oxolan-2-yl)acetate has a molecular weight of 214.30 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(oxolan-2-yl)acetate is sourced from PubChem (CID 78876080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).