2,3,4,4-tetramethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol

C26H44O5 — CID 118674435

IUPAC2,3,4,4-tetramethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol
SMILESCOC1=C(OC)C(OC)(OC)C(C)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1O
InChIInChI=1S/C26H44O5/c1-18(2)12-10-13-19(3)14-11-15-20(4)16-17-22-21(5)26(30-8,31-9)25(29-7)24(28-6)23(22)27/h12,14,16,21-23,27H,10-11,13,15,17H2,1-9H3/b19-14+,20-16+
InChIKeyNFQSHKALIMJSSJ-XHGFWWIISA-N
MW436.63 g/mol
LogP5.92
Rot. Bonds12

About 2,3,4,4-tetramethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol

2,3,4,4-tetramethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol (PubChem CID 118674435) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is 2,3,4,4-tetramethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name2,3,4,4-tetramethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol
PubChem CID118674435
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Name2,3,4,4-tetramethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol
SMILESCOC1=C(OC)C(OC)(OC)C(C)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1O
InChIInChI=1S/C26H44O5/c1-18(2)12-10-13-19(3)14-11-15-20(4)16-17-22-21(5)26(30-8,31-9)25(29-7)24(28-6)23(22)27/h12,14,16,21-23,27H,10-11,13,15,17H2,1-9H3/b19-14+,20-16+
InChIKeyNFQSHKALIMJSSJ-XHGFWWIISA-N
XLogP5.92
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4-tetramethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol?
The IUPAC name of 2,3,4,4-tetramethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol (CID 118674435) is 2,3,4,4-tetramethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol.
What is the SMILES notation for 2,3,4,4-tetramethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol?
The canonical SMILES for 2,3,4,4-tetramethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol is COC1=C(OC)C(OC)(OC)C(C)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1O.
What is the InChIKey of 2,3,4,4-tetramethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol?
The InChIKey is NFQSHKALIMJSSJ-XHGFWWIISA-N. The full InChI is InChI=1S/C26H44O5/c1-18(2)12-10-13-19(3)14-11-15-20(4)16-17-22-21(5)26(30-8,31-9)25(29-7)24(28-6)23(22)27/h12,14,16,21-23,27H,10-11,13,15,17H2,1-9H3/b19-14+,20-16+.
What are the key properties of 2,3,4,4-tetramethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol?
2,3,4,4-tetramethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol has a molecular weight of 436.63 g/mol, XLogP of 5.92, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4-tetramethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol is sourced from PubChem (CID 118674435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).