ethane;5-(1-ethoxyethenyl)cyclohex-4-ene-1,2,3-triol

C12H22O4 — CID 142619303

IUPACethane;5-(1-ethoxyethenyl)cyclohex-4-ene-1,2,3-triol
SMILESC=C(OCC)C1=CC(O)C(O)C(O)C1.CC
InChIInChI=1S/C10H16O4.C2H6/c1-3-14-6(2)7-4-8(11)10(13)9(12)5-7;1-2/h4,8-13H,2-3,5H2,1H3;1-2H3
InChIKeyXBYJJWJFWPNDKG-UHFFFAOYSA-N
MW230.30 g/mol
LogP0.98
Rot. Bonds3

About ethane;5-(1-ethoxyethenyl)cyclohex-4-ene-1,2,3-triol

ethane;5-(1-ethoxyethenyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 142619303) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is ethane;5-(1-ethoxyethenyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Nameethane;5-(1-ethoxyethenyl)cyclohex-4-ene-1,2,3-triol
PubChem CID142619303
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameethane;5-(1-ethoxyethenyl)cyclohex-4-ene-1,2,3-triol
SMILESC=C(OCC)C1=CC(O)C(O)C(O)C1.CC
InChIInChI=1S/C10H16O4.C2H6/c1-3-14-6(2)7-4-8(11)10(13)9(12)5-7;1-2/h4,8-13H,2-3,5H2,1H3;1-2H3
InChIKeyXBYJJWJFWPNDKG-UHFFFAOYSA-N
XLogP0.98
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
CID 101471036
ethyl (3R,4S,5R)-3,4,5-trihydroxy(113C)cyclohexene-1-carboxylate
CID 10632002
(2-acetyloxy-2-oxoethyl) (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
CID 166957556
2-[bis(2-hydroxyethyl)amino]ethanol;3,4,5-trihydroxycyclohexene-1-carboxylic acid
CID 173189195
(1R,2S,3R)-5-(aminomethyl)cyclohex-4-ene-1,2,3-triol
CID 82668093
ethyl (1S,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 11694013
(1R,2S,3R)-5-(1-aminoethyl)cyclohex-4-ene-1,2,3-triol
CID 83349949
3-(1-ethoxyethenyl)-2,5-dimethylpyrazine
CID 169267308
ethyl (1S,5S,6S)-5-hydroxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 62706913
ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate
CID 175674417
ethyl 2-prop-1-en-2-yl-2,3-dihydrofuran-4-carboxylate
CID 10797502
ethyl (3R,4R,5R)-4-amino-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 90369391

Frequently Asked Questions

What is the IUPAC name of ethane;5-(1-ethoxyethenyl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of ethane;5-(1-ethoxyethenyl)cyclohex-4-ene-1,2,3-triol (CID 142619303) is ethane;5-(1-ethoxyethenyl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for ethane;5-(1-ethoxyethenyl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for ethane;5-(1-ethoxyethenyl)cyclohex-4-ene-1,2,3-triol is C=C(OCC)C1=CC(O)C(O)C(O)C1.CC.
What is the InChIKey of ethane;5-(1-ethoxyethenyl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is XBYJJWJFWPNDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4.C2H6/c1-3-14-6(2)7-4-8(11)10(13)9(12)5-7;1-2/h4,8-13H,2-3,5H2,1H3;1-2H3.
What are the key properties of ethane;5-(1-ethoxyethenyl)cyclohex-4-ene-1,2,3-triol?
ethane;5-(1-ethoxyethenyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 230.30 g/mol, XLogP of 0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(1-ethoxyethenyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 142619303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).