(2E)-3,7,11-trimethyl-1-(oxan-2-yloxy)dodeca-2,10-dien-5-one

C20H34O3 — CID 15765002

IUPAC(2E)-3,7,11-trimethyl-1-(oxan-2-yloxy)dodeca-2,10-dien-5-one
SMILESCC(C)=CCCC(C)CC(=O)C/C(C)=C/COC1CCCCO1
InChIInChI=1S/C20H34O3/c1-16(2)8-7-9-17(3)14-19(21)15-18(4)11-13-23-20-10-5-6-12-22-20/h8,11,17,20H,5-7,9-10,12-15H2,1-4H3/b18-11+
InChIKeyBULPOXWYYFBVJE-WOJGMQOQSA-N
MW322.49 g/mol
LogP5.21
Rot. Bonds10

About (2E)-3,7,11-trimethyl-1-(oxan-2-yloxy)dodeca-2,10-dien-5-one

(2E)-3,7,11-trimethyl-1-(oxan-2-yloxy)dodeca-2,10-dien-5-one (PubChem CID 15765002) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (2E)-3,7,11-trimethyl-1-(oxan-2-yloxy)dodeca-2,10-dien-5-one.

Molecular Properties

Compound Name(2E)-3,7,11-trimethyl-1-(oxan-2-yloxy)dodeca-2,10-dien-5-one
PubChem CID15765002
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(2E)-3,7,11-trimethyl-1-(oxan-2-yloxy)dodeca-2,10-dien-5-one
SMILESCC(C)=CCCC(C)CC(=O)C/C(C)=C/COC1CCCCO1
InChIInChI=1S/C20H34O3/c1-16(2)8-7-9-17(3)14-19(21)15-18(4)11-13-23-20-10-5-6-12-22-20/h8,11,17,20H,5-7,9-10,12-15H2,1-4H3/b18-11+
InChIKeyBULPOXWYYFBVJE-WOJGMQOQSA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-methyl-2-[[1-(oxan-2-yloxy)cyclopropyl]methylidene]cyclohexan-1-one
CID 134877600
2,6,10-Trimethyl-3-oxo-12-(tetrahydropyran-2-yloxy)-dodeca-6,10-dienoic acid, methyl ester
CID 5367949
(E)-6-methyl-8-(oxan-2-yloxy)oct-6-en-3-one
CID 11791314
3-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-one
CID 13327632
2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-one
CID 15179025
(6Z,10Z)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one
CID 21242277
(9E,13E)-2,9,13-trimethyl-15-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one
CID 22966933
1-Cyclopropyl-4,7-dimethyl-10-(oxan-2-yloxy)deca-4,8-dien-1-one
CID 53681335
2,9,13-Trimethyl-1-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one
CID 54054578
2,6,10-Trimethyl-12-(oxan-2-yloxy)dodeca-1,6,10-trien-3-one
CID 54224332
2,7,11-Trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
CID 54387343
3,7,11-Trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
CID 57136765

Frequently Asked Questions

What is the IUPAC name of (2E)-3,7,11-trimethyl-1-(oxan-2-yloxy)dodeca-2,10-dien-5-one?
The IUPAC name of (2E)-3,7,11-trimethyl-1-(oxan-2-yloxy)dodeca-2,10-dien-5-one (CID 15765002) is (2E)-3,7,11-trimethyl-1-(oxan-2-yloxy)dodeca-2,10-dien-5-one.
What is the SMILES notation for (2E)-3,7,11-trimethyl-1-(oxan-2-yloxy)dodeca-2,10-dien-5-one?
The canonical SMILES for (2E)-3,7,11-trimethyl-1-(oxan-2-yloxy)dodeca-2,10-dien-5-one is CC(C)=CCCC(C)CC(=O)C/C(C)=C/COC1CCCCO1.
What is the InChIKey of (2E)-3,7,11-trimethyl-1-(oxan-2-yloxy)dodeca-2,10-dien-5-one?
The InChIKey is BULPOXWYYFBVJE-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H34O3/c1-16(2)8-7-9-17(3)14-19(21)15-18(4)11-13-23-20-10-5-6-12-22-20/h8,11,17,20H,5-7,9-10,12-15H2,1-4H3/b18-11+.
What are the key properties of (2E)-3,7,11-trimethyl-1-(oxan-2-yloxy)dodeca-2,10-dien-5-one?
(2E)-3,7,11-trimethyl-1-(oxan-2-yloxy)dodeca-2,10-dien-5-one has a molecular weight of 322.49 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7,11-trimethyl-1-(oxan-2-yloxy)dodeca-2,10-dien-5-one is sourced from PubChem (CID 15765002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).