(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-one

C19H28O3 — CID 15726397

IUPAC(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-one
SMILESC#CC(=O)CC/C(C)=C/CC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C19H28O3/c1-4-18(20)12-11-16(2)8-7-9-17(3)13-15-22-19-10-5-6-14-21-19/h1,8,13,19H,5-7,9-12,14-15H2,2-3H3/b16-8+,17-13+
InChIKeyYJCXMHKDAJIIFU-IUIJUMGXSA-N
MW304.43 g/mol
LogP4.18
Rot. Bonds9

About (6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-one

(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-one (PubChem CID 15726397) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-one.

Molecular Properties

Compound Name(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-one
PubChem CID15726397
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-one
SMILESC#CC(=O)CC/C(C)=C/CC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C19H28O3/c1-4-18(20)12-11-16(2)8-7-9-17(3)13-15-22-19-10-5-6-14-21-19/h1,8,13,19H,5-7,9-12,14-15H2,2-3H3/b16-8+,17-13+
InChIKeyYJCXMHKDAJIIFU-IUIJUMGXSA-N
XLogP4.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-one?
The IUPAC name of (6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-one (CID 15726397) is (6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-one.
What is the SMILES notation for (6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-one?
The canonical SMILES for (6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-one is C#CC(=O)CC/C(C)=C/CC/C(C)=C/COC1CCCCO1.
What is the InChIKey of (6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-one?
The InChIKey is YJCXMHKDAJIIFU-IUIJUMGXSA-N. The full InChI is InChI=1S/C19H28O3/c1-4-18(20)12-11-16(2)8-7-9-17(3)13-15-22-19-10-5-6-14-21-19/h1,8,13,19H,5-7,9-12,14-15H2,2-3H3/b16-8+,17-13+.
What are the key properties of (6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-one?
(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-one has a molecular weight of 304.43 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-one is sourced from PubChem (CID 15726397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).