1-[1-(3,7-dimethylocta-1,6-dien-3-yloxy)ethoxy]octadecane

C30H58O2 — CID 21338174

IUPAC1-[1-(3,7-dimethylocta-1,6-dien-3-yloxy)ethoxy]octadecane
SMILESC=CC(C)(CCC=C(C)C)OC(C)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C30H58O2/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31-29(5)32-30(6,8-2)26-24-25-28(3)4/h8,25,29H,2,7,9-24,26-27H2,1,3-6H3
InChIKeyVCUFIAUZFCSZRO-UHFFFAOYSA-N
MW450.79 g/mol
LogP10.32
Rot. Bonds24

About 1-[1-(3,7-dimethylocta-1,6-dien-3-yloxy)ethoxy]octadecane

1-[1-(3,7-dimethylocta-1,6-dien-3-yloxy)ethoxy]octadecane (PubChem CID 21338174) has the molecular formula C30H58O2 and a molecular weight of 450.79 g/mol. Its IUPAC name is 1-[1-(3,7-dimethylocta-1,6-dien-3-yloxy)ethoxy]octadecane.

Molecular Properties

Compound Name1-[1-(3,7-dimethylocta-1,6-dien-3-yloxy)ethoxy]octadecane
PubChem CID21338174
Molecular FormulaC30H58O2
Molecular Weight450.79 g/mol
Exact Mass450.44
IUPAC Name1-[1-(3,7-dimethylocta-1,6-dien-3-yloxy)ethoxy]octadecane
SMILESC=CC(C)(CCC=C(C)C)OC(C)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C30H58O2/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31-29(5)32-30(6,8-2)26-24-25-28(3)4/h8,25,29H,2,7,9-24,26-27H2,1,3-6H3
InChIKeyVCUFIAUZFCSZRO-UHFFFAOYSA-N
XLogP10.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.79
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,7-dimethylocta-1,6-dien-3-yloxy)ethoxy]octadecane?
The IUPAC name of 1-[1-(3,7-dimethylocta-1,6-dien-3-yloxy)ethoxy]octadecane (CID 21338174) is 1-[1-(3,7-dimethylocta-1,6-dien-3-yloxy)ethoxy]octadecane.
What is the SMILES notation for 1-[1-(3,7-dimethylocta-1,6-dien-3-yloxy)ethoxy]octadecane?
The canonical SMILES for 1-[1-(3,7-dimethylocta-1,6-dien-3-yloxy)ethoxy]octadecane is C=CC(C)(CCC=C(C)C)OC(C)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-[1-(3,7-dimethylocta-1,6-dien-3-yloxy)ethoxy]octadecane?
The InChIKey is VCUFIAUZFCSZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O2/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31-29(5)32-30(6,8-2)26-24-25-28(3)4/h8,25,29H,2,7,9-24,26-27H2,1,3-6H3.
What are the key properties of 1-[1-(3,7-dimethylocta-1,6-dien-3-yloxy)ethoxy]octadecane?
1-[1-(3,7-dimethylocta-1,6-dien-3-yloxy)ethoxy]octadecane has a molecular weight of 450.79 g/mol, XLogP of 10.32, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,7-dimethylocta-1,6-dien-3-yloxy)ethoxy]octadecane is sourced from PubChem (CID 21338174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).