ethyl 4,5-dihydroxyoxepane-4-carboxylate

C9H16O5 — CID 169088356

IUPACethyl 4,5-dihydroxyoxepane-4-carboxylate
SMILESCCOC(=O)C1(O)CCOCCC1O
InChIInChI=1S/C9H16O5/c1-2-14-8(11)9(12)4-6-13-5-3-7(9)10/h7,10,12H,2-6H2,1H3
InChIKeyHHYRBVLSBWODBN-UHFFFAOYSA-N
MW204.22 g/mol
LogP-0.55
Rot. Bonds2

About ethyl 4,5-dihydroxyoxepane-4-carboxylate

ethyl 4,5-dihydroxyoxepane-4-carboxylate (PubChem CID 169088356) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is ethyl 4,5-dihydroxyoxepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dihydroxyoxepane-4-carboxylate
PubChem CID169088356
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Nameethyl 4,5-dihydroxyoxepane-4-carboxylate
SMILESCCOC(=O)C1(O)CCOCCC1O
InChIInChI=1S/C9H16O5/c1-2-14-8(11)9(12)4-6-13-5-3-7(9)10/h7,10,12H,2-6H2,1H3
InChIKeyHHYRBVLSBWODBN-UHFFFAOYSA-N
XLogP-0.55
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dihydroxyoxepane-4-carboxylate?
The IUPAC name of ethyl 4,5-dihydroxyoxepane-4-carboxylate (CID 169088356) is ethyl 4,5-dihydroxyoxepane-4-carboxylate.
What is the SMILES notation for ethyl 4,5-dihydroxyoxepane-4-carboxylate?
The canonical SMILES for ethyl 4,5-dihydroxyoxepane-4-carboxylate is CCOC(=O)C1(O)CCOCCC1O.
What is the InChIKey of ethyl 4,5-dihydroxyoxepane-4-carboxylate?
The InChIKey is HHYRBVLSBWODBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-2-14-8(11)9(12)4-6-13-5-3-7(9)10/h7,10,12H,2-6H2,1H3.
What are the key properties of ethyl 4,5-dihydroxyoxepane-4-carboxylate?
ethyl 4,5-dihydroxyoxepane-4-carboxylate has a molecular weight of 204.22 g/mol, XLogP of -0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dihydroxyoxepane-4-carboxylate is sourced from PubChem (CID 169088356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).