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

C25H41ClO4 — CID 118674437

IUPAC2-chloro-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol
SMILESCOC1=C(Cl)C(O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C1(OC)OC
InChIInChI=1S/C25H41ClO4/c1-17(2)11-9-12-18(3)13-10-14-19(4)15-16-21-20(5)25(29-7,30-8)24(28-6)22(26)23(21)27/h11,13,15,20-21,23,27H,9-10,12,14,16H2,1-8H3/b18-13+,19-15+
InChIKeyVVOOQXDBUKXDDC-HQSZAHFGSA-N
MW441.05 g/mol
LogP6.51
Rot. Bonds11

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

2-chloro-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol (PubChem CID 118674437) has the molecular formula C25H41ClO4 and a molecular weight of 441.05 g/mol. Its IUPAC name is 2-chloro-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name2-chloro-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol
PubChem CID118674437
Molecular FormulaC25H41ClO4
Molecular Weight441.05 g/mol
Exact Mass440.27
IUPAC Name2-chloro-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol
SMILESCOC1=C(Cl)C(O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C1(OC)OC
InChIInChI=1S/C25H41ClO4/c1-17(2)11-9-12-18(3)13-10-14-19(4)15-16-21-20(5)25(29-7,30-8)24(28-6)22(26)23(21)27/h11,13,15,20-21,23,27H,9-10,12,14,16H2,1-8H3/b18-13+,19-15+
InChIKeyVVOOQXDBUKXDDC-HQSZAHFGSA-N
XLogP6.51
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.05
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol?
The IUPAC name of 2-chloro-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol (CID 118674437) is 2-chloro-3,4,4-trimethoxy-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-chloro-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol?
The canonical SMILES for 2-chloro-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol is COC1=C(Cl)C(O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C1(OC)OC.
What is the InChIKey of 2-chloro-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol?
The InChIKey is VVOOQXDBUKXDDC-HQSZAHFGSA-N. The full InChI is InChI=1S/C25H41ClO4/c1-17(2)11-9-12-18(3)13-10-14-19(4)15-16-21-20(5)25(29-7,30-8)24(28-6)22(26)23(21)27/h11,13,15,20-21,23,27H,9-10,12,14,16H2,1-8H3/b18-13+,19-15+.
What are the key properties of 2-chloro-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol?
2-chloro-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol has a molecular weight of 441.05 g/mol, XLogP of 6.51, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol is sourced from PubChem (CID 118674437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).