hexyl oxolane-3-carboxylate

C11H20O3 — CID 176908838

IUPAChexyl oxolane-3-carboxylate
SMILESCCCCCCOC(=O)C1CCOC1
InChIInChI=1S/C11H20O3/c1-2-3-4-5-7-14-11(12)10-6-8-13-9-10/h10H,2-9H2,1H3
InChIKeyAOFLTRRPKLDLJF-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.15
Rot. Bonds6

About hexyl oxolane-3-carboxylate

hexyl oxolane-3-carboxylate (PubChem CID 176908838) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is hexyl oxolane-3-carboxylate.

Molecular Properties

Compound Namehexyl oxolane-3-carboxylate
PubChem CID176908838
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namehexyl oxolane-3-carboxylate
SMILESCCCCCCOC(=O)C1CCOC1
InChIInChI=1S/C11H20O3/c1-2-3-4-5-7-14-11(12)10-6-8-13-9-10/h10H,2-9H2,1H3
InChIKeyAOFLTRRPKLDLJF-UHFFFAOYSA-N
XLogP2.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.15
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

Methyl oxolane-3-carboxylate
CID 10678263
(R)-Methyl tetrahydrofuran-3-carboxylate
CID 51893068
Tert-butyl oxolane-3-carboxylate
CID 63897186
Octacosyl oxolane-3-carboxylate
CID 11577070
3-(Methoxymethyl)oxolan-2-one
CID 12474859
(S)-Methyl tetrahydrofuran-3-carboxylate
CID 15205188
Ethyl tetrahydro-3-furoate
CID 22625134
Butyl oxolane-3-carboxylate
CID 22625135
Propyl oxolane-3-carboxylate
CID 22625136
1-(2-Oxooxolan-3-yl)ethyl 2-methylbutanoate
CID 23561926
ethyl (3S)-oxolane-3-carboxylate
CID 51537066
methyl (2R)-2-ethyl-5-tritiooxolane-3-carboxylate
CID 57722190

Frequently Asked Questions

What is the IUPAC name of hexyl oxolane-3-carboxylate?
The IUPAC name of hexyl oxolane-3-carboxylate (CID 176908838) is hexyl oxolane-3-carboxylate.
What is the SMILES notation for hexyl oxolane-3-carboxylate?
The canonical SMILES for hexyl oxolane-3-carboxylate is CCCCCCOC(=O)C1CCOC1.
What is the InChIKey of hexyl oxolane-3-carboxylate?
The InChIKey is AOFLTRRPKLDLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-2-3-4-5-7-14-11(12)10-6-8-13-9-10/h10H,2-9H2,1H3.
What are the key properties of hexyl oxolane-3-carboxylate?
hexyl oxolane-3-carboxylate has a molecular weight of 200.28 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl oxolane-3-carboxylate is sourced from PubChem (CID 176908838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).