oxan-2-yl (2S)-2-ethylcyclohexane-1-carboxylate

C14H24O3 — CID 59918644

IUPACoxan-2-yl (2S)-2-ethylcyclohexane-1-carboxylate
SMILESCC[C@H]1CCCCC1C(=O)OC1CCCCO1
InChIInChI=1S/C14H24O3/c1-2-11-7-3-4-8-12(11)14(15)17-13-9-5-6-10-16-13/h11-13H,2-10H2,1H3/t11-,12?,13?/m0/s1
InChIKeyBACNNNMFMDQETD-HIFPTAJRSA-N
MW240.34 g/mol
LogP3.27
Rot. Bonds3

About oxan-2-yl (2S)-2-ethylcyclohexane-1-carboxylate

oxan-2-yl (2S)-2-ethylcyclohexane-1-carboxylate (PubChem CID 59918644) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is oxan-2-yl (2S)-2-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameoxan-2-yl (2S)-2-ethylcyclohexane-1-carboxylate
PubChem CID59918644
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Nameoxan-2-yl (2S)-2-ethylcyclohexane-1-carboxylate
SMILESCC[C@H]1CCCCC1C(=O)OC1CCCCO1
InChIInChI=1S/C14H24O3/c1-2-11-7-3-4-8-12(11)14(15)17-13-9-5-6-10-16-13/h11-13H,2-10H2,1H3/t11-,12?,13?/m0/s1
InChIKeyBACNNNMFMDQETD-HIFPTAJRSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of oxan-2-yl (2S)-2-ethylcyclohexane-1-carboxylate?
The IUPAC name of oxan-2-yl (2S)-2-ethylcyclohexane-1-carboxylate (CID 59918644) is oxan-2-yl (2S)-2-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for oxan-2-yl (2S)-2-ethylcyclohexane-1-carboxylate?
The canonical SMILES for oxan-2-yl (2S)-2-ethylcyclohexane-1-carboxylate is CC[C@H]1CCCCC1C(=O)OC1CCCCO1.
What is the InChIKey of oxan-2-yl (2S)-2-ethylcyclohexane-1-carboxylate?
The InChIKey is BACNNNMFMDQETD-HIFPTAJRSA-N. The full InChI is InChI=1S/C14H24O3/c1-2-11-7-3-4-8-12(11)14(15)17-13-9-5-6-10-16-13/h11-13H,2-10H2,1H3/t11-,12?,13?/m0/s1.
What are the key properties of oxan-2-yl (2S)-2-ethylcyclohexane-1-carboxylate?
oxan-2-yl (2S)-2-ethylcyclohexane-1-carboxylate has a molecular weight of 240.34 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl (2S)-2-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 59918644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).