2-phenylethyl oxane-2-carboxylate

C14H18O3 — CID 151584016

IUPAC2-phenylethyl oxane-2-carboxylate
SMILESO=C(OCCc1ccccc1)C1CCCCO1
InChIInChI=1S/C14H18O3/c15-14(13-8-4-5-10-16-13)17-11-9-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2
InChIKeyQHCBVAWIOQAVLK-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.34
Rot. Bonds4

About 2-phenylethyl oxane-2-carboxylate

2-phenylethyl oxane-2-carboxylate (PubChem CID 151584016) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-phenylethyl oxane-2-carboxylate.

Molecular Properties

Compound Name2-phenylethyl oxane-2-carboxylate
PubChem CID151584016
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name2-phenylethyl oxane-2-carboxylate
SMILESO=C(OCCc1ccccc1)C1CCCCO1
InChIInChI=1S/C14H18O3/c15-14(13-8-4-5-10-16-13)17-11-9-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2
InChIKeyQHCBVAWIOQAVLK-UHFFFAOYSA-N
XLogP2.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

oxane-2-carboxylic acid;phenylmethanamine
CID 134128733
9H-fluoren-9-ylmethyl oxane-2-carboxylate
CID 175742330
benzyl dioxepane-3-carboxylate
CID 174990901
bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate
CID 174219135
6-(1,3-dioxoisoindol-2-yl)hexyl (2R)-oxolane-2-carboxylate
CID 166185241
6-(1,3-dioxoisoindol-2-yl)hexyl (2S)-oxolane-2-carboxylate
CID 166190465
benzene;oxane-2-carboxamide
CID 159532576
oxan-2-yl 3-phenylpropanoate
CID 10609743
3-(1,3-dioxoisoindol-2-yl)propyl oxolane-2-carboxylate
CID 110495047
2-phenylethyl 3-cyclopentylpropanoate
CID 568730
2-phenylethyl N-(cyclopentylmethyl)carbamate
CID 57081280
methyl 2-(oxan-2-yl)-4-phenylbutanoate
CID 175424806

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl oxane-2-carboxylate?
The IUPAC name of 2-phenylethyl oxane-2-carboxylate (CID 151584016) is 2-phenylethyl oxane-2-carboxylate.
What is the SMILES notation for 2-phenylethyl oxane-2-carboxylate?
The canonical SMILES for 2-phenylethyl oxane-2-carboxylate is O=C(OCCc1ccccc1)C1CCCCO1.
What is the InChIKey of 2-phenylethyl oxane-2-carboxylate?
The InChIKey is QHCBVAWIOQAVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c15-14(13-8-4-5-10-16-13)17-11-9-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2.
What are the key properties of 2-phenylethyl oxane-2-carboxylate?
2-phenylethyl oxane-2-carboxylate has a molecular weight of 234.29 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl oxane-2-carboxylate is sourced from PubChem (CID 151584016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).