1-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]oxy-3,7-dimethyloctane

C18H32O — CID 89001478

IUPAC1-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]oxy-3,7-dimethyloctane
SMILESC=C(C)/C=C(/OCCC(C)CCCC(C)C)C(=C)C
InChIInChI=1S/C18H32O/c1-14(2)9-8-10-17(7)11-12-19-18(16(5)6)13-15(3)4/h13-14,17H,3,5,8-12H2,1-2,4,6-7H3/b18-13+
InChIKeyFZYPZRIZPCGJRZ-QGOAFFKASA-N
MW264.45 g/mol
LogP5.89
Rot. Bonds10

About 1-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]oxy-3,7-dimethyloctane

1-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]oxy-3,7-dimethyloctane (PubChem CID 89001478) has the molecular formula C18H32O and a molecular weight of 264.45 g/mol. Its IUPAC name is 1-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]oxy-3,7-dimethyloctane.

Molecular Properties

Compound Name1-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]oxy-3,7-dimethyloctane
PubChem CID89001478
Molecular FormulaC18H32O
Molecular Weight264.45 g/mol
Exact Mass264.25
IUPAC Name1-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]oxy-3,7-dimethyloctane
SMILESC=C(C)/C=C(/OCCC(C)CCCC(C)C)C(=C)C
InChIInChI=1S/C18H32O/c1-14(2)9-8-10-17(7)11-12-19-18(16(5)6)13-15(3)4/h13-14,17H,3,5,8-12H2,1-2,4,6-7H3/b18-13+
InChIKeyFZYPZRIZPCGJRZ-QGOAFFKASA-N
XLogP5.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.45
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]oxy-3,7-dimethyloctane?
The IUPAC name of 1-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]oxy-3,7-dimethyloctane (CID 89001478) is 1-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]oxy-3,7-dimethyloctane.
What is the SMILES notation for 1-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]oxy-3,7-dimethyloctane?
The canonical SMILES for 1-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]oxy-3,7-dimethyloctane is C=C(C)/C=C(/OCCC(C)CCCC(C)C)C(=C)C.
What is the InChIKey of 1-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]oxy-3,7-dimethyloctane?
The InChIKey is FZYPZRIZPCGJRZ-QGOAFFKASA-N. The full InChI is InChI=1S/C18H32O/c1-14(2)9-8-10-17(7)11-12-19-18(16(5)6)13-15(3)4/h13-14,17H,3,5,8-12H2,1-2,4,6-7H3/b18-13+.
What are the key properties of 1-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]oxy-3,7-dimethyloctane?
1-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]oxy-3,7-dimethyloctane has a molecular weight of 264.45 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]oxy-3,7-dimethyloctane is sourced from PubChem (CID 89001478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).