(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trien-1-ol

C20H34O3 — CID 21242369

IUPAC(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trien-1-ol
SMILESC=C(C)C(CC/C(C)=C/CC/C(C)=C/CO)OC1CCCCO1
InChIInChI=1S/C20H34O3/c1-16(2)19(23-20-10-5-6-15-22-20)12-11-17(3)8-7-9-18(4)13-14-21/h8,13,19-21H,1,5-7,9-12,14-15H2,2-4H3/b17-8+,18-13+
InChIKeyBNHJZIFXLWWWNM-MCPYHEBDSA-N
MW322.49 g/mol
LogP4.92
Rot. Bonds10

About (2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trien-1-ol

(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trien-1-ol (PubChem CID 21242369) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trien-1-ol.

Molecular Properties

Compound Name(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trien-1-ol
PubChem CID21242369
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trien-1-ol
SMILESC=C(C)C(CC/C(C)=C/CC/C(C)=C/CO)OC1CCCCO1
InChIInChI=1S/C20H34O3/c1-16(2)19(23-20-10-5-6-15-22-20)12-11-17(3)8-7-9-18(4)13-14-21/h8,13,19-21H,1,5-7,9-12,14-15H2,2-4H3/b17-8+,18-13+
InChIKeyBNHJZIFXLWWWNM-MCPYHEBDSA-N
XLogP4.92
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.92
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 (2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trien-1-ol?
The IUPAC name of (2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trien-1-ol (CID 21242369) is (2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trien-1-ol.
What is the SMILES notation for (2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trien-1-ol?
The canonical SMILES for (2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trien-1-ol is C=C(C)C(CC/C(C)=C/CC/C(C)=C/CO)OC1CCCCO1.
What is the InChIKey of (2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trien-1-ol?
The InChIKey is BNHJZIFXLWWWNM-MCPYHEBDSA-N. The full InChI is InChI=1S/C20H34O3/c1-16(2)19(23-20-10-5-6-15-22-20)12-11-17(3)8-7-9-18(4)13-14-21/h8,13,19-21H,1,5-7,9-12,14-15H2,2-4H3/b17-8+,18-13+.
What are the key properties of (2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trien-1-ol?
(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trien-1-ol has a molecular weight of 322.49 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trien-1-ol is sourced from PubChem (CID 21242369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).