ethane-1,2-diol;3-(3-ethyloxiran-2-yl)propanoic acid

C9H18O5 — CID 174940719

IUPACethane-1,2-diol;3-(3-ethyloxiran-2-yl)propanoic acid
SMILESCCC1OC1CCC(=O)O.OCCO
InChIInChI=1S/C7H12O3.C2H6O2/c1-2-5-6(10-5)3-4-7(8)9;3-1-2-4/h5-6H,2-4H2,1H3,(H,8,9);3-4H,1-2H2
InChIKeyAJIAMTPVTCSMBL-UHFFFAOYSA-N
MW206.24 g/mol
LogP-0.00
Rot. Bonds5

About ethane-1,2-diol;3-(3-ethyloxiran-2-yl)propanoic acid

ethane-1,2-diol;3-(3-ethyloxiran-2-yl)propanoic acid (PubChem CID 174940719) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethane-1,2-diol;3-(3-ethyloxiran-2-yl)propanoic acid.

Molecular Properties

Compound Nameethane-1,2-diol;3-(3-ethyloxiran-2-yl)propanoic acid
PubChem CID174940719
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Nameethane-1,2-diol;3-(3-ethyloxiran-2-yl)propanoic acid
SMILESCCC1OC1CCC(=O)O.OCCO
InChIInChI=1S/C7H12O3.C2H6O2/c1-2-5-6(10-5)3-4-7(8)9;3-1-2-4/h5-6H,2-4H2,1H3,(H,8,9);3-4H,1-2H2
InChIKeyAJIAMTPVTCSMBL-UHFFFAOYSA-N
XLogP-0.00
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid
CID 118711036
18-[(2R,3S)-3-ethyloxiran-2-yl]octadecanoic acid
CID 118711037
2-[(2S,3R)-3-ethyloxiran-2-yl]ethanol
CID 10290771
9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
CID 98092610
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
CID 656738
iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)
CID 153323059
8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid
CID 87164539
18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoic acid
CID 53394075
18-[(2R,3S)-3-ethyloxiran-2-yl]octadeca-4,7,10,13,16-pentaenoic acid
CID 171319447
methyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate
CID 53309116
acetic acid;[(2S,3S)-3-propyloxiran-2-yl]methanol
CID 71423453
8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid
CID 88778431

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;3-(3-ethyloxiran-2-yl)propanoic acid?
The IUPAC name of ethane-1,2-diol;3-(3-ethyloxiran-2-yl)propanoic acid (CID 174940719) is ethane-1,2-diol;3-(3-ethyloxiran-2-yl)propanoic acid.
What is the SMILES notation for ethane-1,2-diol;3-(3-ethyloxiran-2-yl)propanoic acid?
The canonical SMILES for ethane-1,2-diol;3-(3-ethyloxiran-2-yl)propanoic acid is CCC1OC1CCC(=O)O.OCCO.
What is the InChIKey of ethane-1,2-diol;3-(3-ethyloxiran-2-yl)propanoic acid?
The InChIKey is AJIAMTPVTCSMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3.C2H6O2/c1-2-5-6(10-5)3-4-7(8)9;3-1-2-4/h5-6H,2-4H2,1H3,(H,8,9);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;3-(3-ethyloxiran-2-yl)propanoic acid?
ethane-1,2-diol;3-(3-ethyloxiran-2-yl)propanoic acid has a molecular weight of 206.24 g/mol, XLogP of -0.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;3-(3-ethyloxiran-2-yl)propanoic acid is sourced from PubChem (CID 174940719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).