(6E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6-dien-3-ol

C20H36O3 — CID 21242293

IUPAC(6E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6-dien-3-ol
SMILESC=C(C)C(O)CC/C(C)=C/CCC(C)CCOC1CCCCO1
InChIInChI=1S/C20H36O3/c1-16(2)19(21)12-11-17(3)8-7-9-18(4)13-15-23-20-10-5-6-14-22-20/h8,18-21H,1,5-7,9-15H2,2-4H3/b17-8+
InChIKeyFRCXJBGUGRGBQB-CAOOACKPSA-N
MW324.51 g/mol
LogP5.00
Rot. Bonds11

About (6E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6-dien-3-ol

(6E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6-dien-3-ol (PubChem CID 21242293) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is (6E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6-dien-3-ol.

Molecular Properties

Compound Name(6E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6-dien-3-ol
PubChem CID21242293
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name(6E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6-dien-3-ol
SMILESC=C(C)C(O)CC/C(C)=C/CCC(C)CCOC1CCCCO1
InChIInChI=1S/C20H36O3/c1-16(2)19(21)12-11-17(3)8-7-9-18(4)13-15-23-20-10-5-6-14-22-20/h8,18-21H,1,5-7,9-15H2,2-4H3/b17-8+
InChIKeyFRCXJBGUGRGBQB-CAOOACKPSA-N
XLogP5.00
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6-dien-3-ol?
The IUPAC name of (6E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6-dien-3-ol (CID 21242293) is (6E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6-dien-3-ol.
What is the SMILES notation for (6E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6-dien-3-ol?
The canonical SMILES for (6E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6-dien-3-ol is C=C(C)C(O)CC/C(C)=C/CCC(C)CCOC1CCCCO1.
What is the InChIKey of (6E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6-dien-3-ol?
The InChIKey is FRCXJBGUGRGBQB-CAOOACKPSA-N. The full InChI is InChI=1S/C20H36O3/c1-16(2)19(21)12-11-17(3)8-7-9-18(4)13-15-23-20-10-5-6-14-22-20/h8,18-21H,1,5-7,9-15H2,2-4H3/b17-8+.
What are the key properties of (6E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6-dien-3-ol?
(6E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6-dien-3-ol has a molecular weight of 324.51 g/mol, XLogP of 5.00, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6-dien-3-ol is sourced from PubChem (CID 21242293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).