(7E)-2,7-dimethyl-10-(oxan-2-yloxy)deca-1,7-dien-3-yn-5-ol

C17H26O3 — CID 14805456

IUPAC(7E)-2,7-dimethyl-10-(oxan-2-yloxy)deca-1,7-dien-3-yn-5-ol
SMILESC=C(C)C#CC(O)C/C(C)=C/CCOC1CCCCO1
InChIInChI=1S/C17H26O3/c1-14(2)9-10-16(18)13-15(3)7-6-12-20-17-8-4-5-11-19-17/h7,16-18H,1,4-6,8,11-13H2,2-3H3/b15-7+
InChIKeyGTALRGCZKGTGPO-VIZOYTHASA-N
MW278.39 g/mol
LogP3.20
Rot. Bonds6

About (7E)-2,7-dimethyl-10-(oxan-2-yloxy)deca-1,7-dien-3-yn-5-ol

(7E)-2,7-dimethyl-10-(oxan-2-yloxy)deca-1,7-dien-3-yn-5-ol (PubChem CID 14805456) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (7E)-2,7-dimethyl-10-(oxan-2-yloxy)deca-1,7-dien-3-yn-5-ol.

Molecular Properties

Compound Name(7E)-2,7-dimethyl-10-(oxan-2-yloxy)deca-1,7-dien-3-yn-5-ol
PubChem CID14805456
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(7E)-2,7-dimethyl-10-(oxan-2-yloxy)deca-1,7-dien-3-yn-5-ol
SMILESC=C(C)C#CC(O)C/C(C)=C/CCOC1CCCCO1
InChIInChI=1S/C17H26O3/c1-14(2)9-10-16(18)13-15(3)7-6-12-20-17-8-4-5-11-19-17/h7,16-18H,1,4-6,8,11-13H2,2-3H3/b15-7+
InChIKeyGTALRGCZKGTGPO-VIZOYTHASA-N
XLogP3.20
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2,7-dimethyl-10-(oxan-2-yloxy)deca-1,7-dien-3-yn-5-ol?
The IUPAC name of (7E)-2,7-dimethyl-10-(oxan-2-yloxy)deca-1,7-dien-3-yn-5-ol (CID 14805456) is (7E)-2,7-dimethyl-10-(oxan-2-yloxy)deca-1,7-dien-3-yn-5-ol.
What is the SMILES notation for (7E)-2,7-dimethyl-10-(oxan-2-yloxy)deca-1,7-dien-3-yn-5-ol?
The canonical SMILES for (7E)-2,7-dimethyl-10-(oxan-2-yloxy)deca-1,7-dien-3-yn-5-ol is C=C(C)C#CC(O)C/C(C)=C/CCOC1CCCCO1.
What is the InChIKey of (7E)-2,7-dimethyl-10-(oxan-2-yloxy)deca-1,7-dien-3-yn-5-ol?
The InChIKey is GTALRGCZKGTGPO-VIZOYTHASA-N. The full InChI is InChI=1S/C17H26O3/c1-14(2)9-10-16(18)13-15(3)7-6-12-20-17-8-4-5-11-19-17/h7,16-18H,1,4-6,8,11-13H2,2-3H3/b15-7+.
What are the key properties of (7E)-2,7-dimethyl-10-(oxan-2-yloxy)deca-1,7-dien-3-yn-5-ol?
(7E)-2,7-dimethyl-10-(oxan-2-yloxy)deca-1,7-dien-3-yn-5-ol has a molecular weight of 278.39 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-2,7-dimethyl-10-(oxan-2-yloxy)deca-1,7-dien-3-yn-5-ol is sourced from PubChem (CID 14805456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).