(2E,7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one

C20H32O3 — CID 70393863

IUPAC(2E,7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
SMILESC/C=C/C(=O)CC/C(C)=C/CC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C20H32O3/c1-4-8-19(21)13-12-17(2)9-7-10-18(3)14-16-23-20-11-5-6-15-22-20/h4,8-9,14,20H,5-7,10-13,15-16H2,1-3H3/b8-4+,17-9+,18-14+
InChIKeyVMGUIEPBGHCREL-AHRKTIPBSA-N
MW320.47 g/mol
LogP5.13
Rot. Bonds10

About (2E,7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one

(2E,7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one (PubChem CID 70393863) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (2E,7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one.

Molecular Properties

Compound Name(2E,7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
PubChem CID70393863
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(2E,7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
SMILESC/C=C/C(=O)CC/C(C)=C/CC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C20H32O3/c1-4-8-19(21)13-12-17(2)9-7-10-18(3)14-16-23-20-11-5-6-15-22-20/h4,8-9,14,20H,5-7,10-13,15-16H2,1-3H3/b8-4+,17-9+,18-14+
InChIKeyVMGUIEPBGHCREL-AHRKTIPBSA-N
XLogP5.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E,7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one with MolForge

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Launch Full Analysis

Related Compounds

(5E,9E)-6,10-dimethyl-11-(oxan-2-yloxy)undeca-5,9-dien-2-one
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CID 15726399
(2E,5E,7E)-3-methyl-1-(oxan-2-yloxy)nona-2,5,7-trien-4-one
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CID 13939104
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(2E,4E,10E)-12,12-diethoxy-9-methylidenedodeca-2,4,10-trien-6-one
CID 164673223
(2E,6E,10E)-3,7,11,15-tetramethyl-1-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-5-one
CID 10894404
(E)-6-methyl-8-(oxan-2-yloxy)oct-6-en-3-one
CID 11791314
(E)-5-(oxan-2-yloxy)pent-3-en-2-one
CID 101257448
methyl (Z)-7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate
CID 12821218

Frequently Asked Questions

What is the IUPAC name of (2E,7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one?
The IUPAC name of (2E,7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one (CID 70393863) is (2E,7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one.
What is the SMILES notation for (2E,7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one?
The canonical SMILES for (2E,7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one is C/C=C/C(=O)CC/C(C)=C/CC/C(C)=C/COC1CCCCO1.
What is the InChIKey of (2E,7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one?
The InChIKey is VMGUIEPBGHCREL-AHRKTIPBSA-N. The full InChI is InChI=1S/C20H32O3/c1-4-8-19(21)13-12-17(2)9-7-10-18(3)14-16-23-20-11-5-6-15-22-20/h4,8-9,14,20H,5-7,10-13,15-16H2,1-3H3/b8-4+,17-9+,18-14+.
What are the key properties of (2E,7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one?
(2E,7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one has a molecular weight of 320.47 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one is sourced from PubChem (CID 70393863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).