(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-ol

C20H32O3 — CID 15726375

IUPAC(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-ol
SMILESCC#CC(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/h9,14,19-21H,5-7,10-13,15-16H2,1-3H3/b17-9+,18-14+
InChIKeyHUUSMMWOGAZBOR-DKBAOEGPSA-N
MW320.47 g/mol
LogP4.37
Rot. Bonds9

About (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-ol

(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-ol (PubChem CID 15726375) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-ol.

Molecular Properties

Compound Name(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-ol
PubChem CID15726375
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-ol
SMILESCC#CC(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/h9,14,19-21H,5-7,10-13,15-16H2,1-3H3/b17-9+,18-14+
InChIKeyHUUSMMWOGAZBOR-DKBAOEGPSA-N
XLogP4.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-ol?
The IUPAC name of (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-ol (CID 15726375) is (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-ol.
What is the SMILES notation for (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-ol?
The canonical SMILES for (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-ol is CC#CC(O)CC/C(C)=C/CC/C(C)=C/COC1CCCCO1.
What is the InChIKey of (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-ol?
The InChIKey is HUUSMMWOGAZBOR-DKBAOEGPSA-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/h9,14,19-21H,5-7,10-13,15-16H2,1-3H3/b17-9+,18-14+.
What are the key properties of (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-ol?
(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-ol has a molecular weight of 320.47 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-ol is sourced from PubChem (CID 15726375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).