4,5,6-tributoxy-2-prop-2-enoxycyclohexane-1,3-diol

C21H40O6 — CID 68575200

IUPAC4,5,6-tributoxy-2-prop-2-enoxycyclohexane-1,3-diol
SMILESC=CCOC1C(O)C(OCCCC)C(OCCCC)C(OCCCC)C1O
InChIInChI=1S/C21H40O6/c1-5-9-13-25-19-16(22)18(24-12-8-4)17(23)20(26-14-10-6-2)21(19)27-15-11-7-3/h8,16-23H,4-7,9-15H2,1-3H3
InChIKeyULFVBCAWFWPVFO-UHFFFAOYSA-N
MW388.55 g/mol
LogP2.85
Rot. Bonds15

About 4,5,6-tributoxy-2-prop-2-enoxycyclohexane-1,3-diol

4,5,6-tributoxy-2-prop-2-enoxycyclohexane-1,3-diol (PubChem CID 68575200) has the molecular formula C21H40O6 and a molecular weight of 388.55 g/mol. Its IUPAC name is 4,5,6-tributoxy-2-prop-2-enoxycyclohexane-1,3-diol.

Molecular Properties

Compound Name4,5,6-tributoxy-2-prop-2-enoxycyclohexane-1,3-diol
PubChem CID68575200
Molecular FormulaC21H40O6
Molecular Weight388.55 g/mol
Exact Mass388.28
IUPAC Name4,5,6-tributoxy-2-prop-2-enoxycyclohexane-1,3-diol
SMILESC=CCOC1C(O)C(OCCCC)C(OCCCC)C(OCCCC)C1O
InChIInChI=1S/C21H40O6/c1-5-9-13-25-19-16(22)18(24-12-8-4)17(23)20(26-14-10-6-2)21(19)27-15-11-7-3/h8,16-23H,4-7,9-15H2,1-3H3
InChIKeyULFVBCAWFWPVFO-UHFFFAOYSA-N
XLogP2.85
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-tributoxy-2-prop-2-enoxycyclohexane-1,3-diol?
The IUPAC name of 4,5,6-tributoxy-2-prop-2-enoxycyclohexane-1,3-diol (CID 68575200) is 4,5,6-tributoxy-2-prop-2-enoxycyclohexane-1,3-diol.
What is the SMILES notation for 4,5,6-tributoxy-2-prop-2-enoxycyclohexane-1,3-diol?
The canonical SMILES for 4,5,6-tributoxy-2-prop-2-enoxycyclohexane-1,3-diol is C=CCOC1C(O)C(OCCCC)C(OCCCC)C(OCCCC)C1O.
What is the InChIKey of 4,5,6-tributoxy-2-prop-2-enoxycyclohexane-1,3-diol?
The InChIKey is ULFVBCAWFWPVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O6/c1-5-9-13-25-19-16(22)18(24-12-8-4)17(23)20(26-14-10-6-2)21(19)27-15-11-7-3/h8,16-23H,4-7,9-15H2,1-3H3.
What are the key properties of 4,5,6-tributoxy-2-prop-2-enoxycyclohexane-1,3-diol?
4,5,6-tributoxy-2-prop-2-enoxycyclohexane-1,3-diol has a molecular weight of 388.55 g/mol, XLogP of 2.85, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-tributoxy-2-prop-2-enoxycyclohexane-1,3-diol is sourced from PubChem (CID 68575200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).