3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-ol

C20H36O3 — CID 67848539

IUPAC3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-ol
SMILESCCC(C)(O)CCC=C(C)CCC=C(C)COC1CCCCO1
InChIInChI=1S/C20H36O3/c1-5-20(4,21)14-9-12-17(2)10-8-11-18(3)16-23-19-13-6-7-15-22-19/h11-12,19,21H,5-10,13-16H2,1-4H3
InChIKeyHBXNUIFXQVDUFJ-UHFFFAOYSA-N
MW324.51 g/mol
LogP5.14
Rot. Bonds10

About 3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-ol

3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-ol (PubChem CID 67848539) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is 3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-ol.

Molecular Properties

Compound Name3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-ol
PubChem CID67848539
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-ol
SMILESCCC(C)(O)CCC=C(C)CCC=C(C)COC1CCCCO1
InChIInChI=1S/C20H36O3/c1-5-20(4,21)14-9-12-17(2)10-8-11-18(3)16-23-19-13-6-7-15-22-19/h11-12,19,21H,5-10,13-16H2,1-4H3
InChIKeyHBXNUIFXQVDUFJ-UHFFFAOYSA-N
XLogP5.14
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z,6Z)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol
CID 122523167
[(2E,6Z)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] acetate
CID 10469860
[(2E,6E)-3,7-dimethyl-8-(oxolan-2-yloxy)octa-2,6-dienyl] acetate
CID 118148188
3-methyl-4-(oxan-2-yloxy)but-2-en-1-ol
CID 71330033
2-[(2Z)-2,6-dimethylhepta-2,5-dienoxy]oxane
CID 10775534
2-[(E)-7-iodo-2-methylhept-2-enoxy]oxane
CID 10958679
2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
CID 54387343
[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 4-methylbenzenesulfonate
CID 11246822
5-chloro-3-[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
CID 76512809
[(E)-3-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate
CID 11096364
(10-hydroxy-2,6,10-trimethyldodeca-2,6-dienyl) acetate
CID 173356213
2-[(E)-8,8-diiodo-2-methyloct-2-enoxy]oxane
CID 101499788

Frequently Asked Questions

What is the IUPAC name of 3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-ol?
The IUPAC name of 3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-ol (CID 67848539) is 3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-ol.
What is the SMILES notation for 3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-ol?
The canonical SMILES for 3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-ol is CCC(C)(O)CCC=C(C)CCC=C(C)COC1CCCCO1.
What is the InChIKey of 3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-ol?
The InChIKey is HBXNUIFXQVDUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3/c1-5-20(4,21)14-9-12-17(2)10-8-11-18(3)16-23-19-13-6-7-15-22-19/h11-12,19,21H,5-10,13-16H2,1-4H3.
What are the key properties of 3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-ol?
3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-ol has a molecular weight of 324.51 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-ol is sourced from PubChem (CID 67848539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).