2,7-dimethyl-10-(oxan-2-yloxy)deca-1,3,7-trien-5-ol

C17H28O3 — CID 54403812

IUPAC2,7-dimethyl-10-(oxan-2-yloxy)deca-1,3,7-trien-5-ol
SMILESC=C(C)C=CC(O)CC(C)=CCCOC1CCCCO1
InChIInChI=1S/C17H28O3/c1-14(2)9-10-16(18)13-15(3)7-6-12-20-17-8-4-5-11-19-17/h7,9-10,16-18H,1,4-6,8,11-13H2,2-3H3
InChIKeyVPGJCCOUQYKFDW-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.75
Rot. Bonds8

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

2,7-dimethyl-10-(oxan-2-yloxy)deca-1,3,7-trien-5-ol (PubChem CID 54403812) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2,7-dimethyl-10-(oxan-2-yloxy)deca-1,3,7-trien-5-ol.

Molecular Properties

Compound Name2,7-dimethyl-10-(oxan-2-yloxy)deca-1,3,7-trien-5-ol
PubChem CID54403812
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name2,7-dimethyl-10-(oxan-2-yloxy)deca-1,3,7-trien-5-ol
SMILESC=C(C)C=CC(O)CC(C)=CCCOC1CCCCO1
InChIInChI=1S/C17H28O3/c1-14(2)9-10-16(18)13-15(3)7-6-12-20-17-8-4-5-11-19-17/h7,9-10,16-18H,1,4-6,8,11-13H2,2-3H3
InChIKeyVPGJCCOUQYKFDW-UHFFFAOYSA-N
XLogP3.75
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.75
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-10-(oxan-2-yloxy)deca-1,3,7-trien-5-ol?
The IUPAC name of 2,7-dimethyl-10-(oxan-2-yloxy)deca-1,3,7-trien-5-ol (CID 54403812) is 2,7-dimethyl-10-(oxan-2-yloxy)deca-1,3,7-trien-5-ol.
What is the SMILES notation for 2,7-dimethyl-10-(oxan-2-yloxy)deca-1,3,7-trien-5-ol?
The canonical SMILES for 2,7-dimethyl-10-(oxan-2-yloxy)deca-1,3,7-trien-5-ol is C=C(C)C=CC(O)CC(C)=CCCOC1CCCCO1.
What is the InChIKey of 2,7-dimethyl-10-(oxan-2-yloxy)deca-1,3,7-trien-5-ol?
The InChIKey is VPGJCCOUQYKFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-14(2)9-10-16(18)13-15(3)7-6-12-20-17-8-4-5-11-19-17/h7,9-10,16-18H,1,4-6,8,11-13H2,2-3H3.
What are the key properties of 2,7-dimethyl-10-(oxan-2-yloxy)deca-1,3,7-trien-5-ol?
2,7-dimethyl-10-(oxan-2-yloxy)deca-1,3,7-trien-5-ol has a molecular weight of 280.41 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-10-(oxan-2-yloxy)deca-1,3,7-trien-5-ol is sourced from PubChem (CID 54403812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).