6-[3-methyl-5-(2,5,6,6-tetramethylcyclohexen-1-yl)pent-2-enoxy]hexane-1,2,3,4,5-pentol

C22H40O6 — CID 74155511

IUPAC6-[3-methyl-5-(2,5,6,6-tetramethylcyclohexen-1-yl)pent-2-enoxy]hexane-1,2,3,4,5-pentol
SMILESCC(=CCOCC(O)C(O)C(O)C(O)CO)CCC1=C(C)CCC(C)C1(C)C
InChIInChI=1S/C22H40O6/c1-14(6-9-17-15(2)7-8-16(3)22(17,4)5)10-11-28-13-19(25)21(27)20(26)18(24)12-23/h10,16,18-21,23-27H,6-9,11-13H2,1-5H3
InChIKeyCWPPKIPNSISLIX-UHFFFAOYSA-N
MW400.56 g/mol
LogP1.94
Rot. Bonds11

About 6-[3-methyl-5-(2,5,6,6-tetramethylcyclohexen-1-yl)pent-2-enoxy]hexane-1,2,3,4,5-pentol

6-[3-methyl-5-(2,5,6,6-tetramethylcyclohexen-1-yl)pent-2-enoxy]hexane-1,2,3,4,5-pentol (PubChem CID 74155511) has the molecular formula C22H40O6 and a molecular weight of 400.56 g/mol. Its IUPAC name is 6-[3-methyl-5-(2,5,6,6-tetramethylcyclohexen-1-yl)pent-2-enoxy]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name6-[3-methyl-5-(2,5,6,6-tetramethylcyclohexen-1-yl)pent-2-enoxy]hexane-1,2,3,4,5-pentol
PubChem CID74155511
Molecular FormulaC22H40O6
Molecular Weight400.56 g/mol
Exact Mass400.28
IUPAC Name6-[3-methyl-5-(2,5,6,6-tetramethylcyclohexen-1-yl)pent-2-enoxy]hexane-1,2,3,4,5-pentol
SMILESCC(=CCOCC(O)C(O)C(O)C(O)CO)CCC1=C(C)CCC(C)C1(C)C
InChIInChI=1S/C22H40O6/c1-14(6-9-17-15(2)7-8-16(3)22(17,4)5)10-11-28-13-19(25)21(27)20(26)18(24)12-23/h10,16,18-21,23-27H,6-9,11-13H2,1-5H3
InChIKeyCWPPKIPNSISLIX-UHFFFAOYSA-N
XLogP1.94
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 51.94
H-Bond Donors ≤ 55
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 6-[3-methyl-5-(2,5,6,6-tetramethylcyclohexen-1-yl)pent-2-enoxy]hexane-1,2,3,4,5-pentol?
The IUPAC name of 6-[3-methyl-5-(2,5,6,6-tetramethylcyclohexen-1-yl)pent-2-enoxy]hexane-1,2,3,4,5-pentol (CID 74155511) is 6-[3-methyl-5-(2,5,6,6-tetramethylcyclohexen-1-yl)pent-2-enoxy]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for 6-[3-methyl-5-(2,5,6,6-tetramethylcyclohexen-1-yl)pent-2-enoxy]hexane-1,2,3,4,5-pentol?
The canonical SMILES for 6-[3-methyl-5-(2,5,6,6-tetramethylcyclohexen-1-yl)pent-2-enoxy]hexane-1,2,3,4,5-pentol is CC(=CCOCC(O)C(O)C(O)C(O)CO)CCC1=C(C)CCC(C)C1(C)C.
What is the InChIKey of 6-[3-methyl-5-(2,5,6,6-tetramethylcyclohexen-1-yl)pent-2-enoxy]hexane-1,2,3,4,5-pentol?
The InChIKey is CWPPKIPNSISLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O6/c1-14(6-9-17-15(2)7-8-16(3)22(17,4)5)10-11-28-13-19(25)21(27)20(26)18(24)12-23/h10,16,18-21,23-27H,6-9,11-13H2,1-5H3.
What are the key properties of 6-[3-methyl-5-(2,5,6,6-tetramethylcyclohexen-1-yl)pent-2-enoxy]hexane-1,2,3,4,5-pentol?
6-[3-methyl-5-(2,5,6,6-tetramethylcyclohexen-1-yl)pent-2-enoxy]hexane-1,2,3,4,5-pentol has a molecular weight of 400.56 g/mol, XLogP of 1.94, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-methyl-5-(2,5,6,6-tetramethylcyclohexen-1-yl)pent-2-enoxy]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 74155511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).