12-(3-methoxybutoxy)-12-methyltridec-1-ene

C19H38O2 — CID 89045389

IUPAC12-(3-methoxybutoxy)-12-methyltridec-1-ene
SMILESC=CCCCCCCCCCC(C)(C)OCCC(C)OC
InChIInChI=1S/C19H38O2/c1-6-7-8-9-10-11-12-13-14-16-19(3,4)21-17-15-18(2)20-5/h6,18H,1,7-17H2,2-5H3
InChIKeyKMPYLXBAUBQWJK-UHFFFAOYSA-N
MW298.51 g/mol
LogP5.90
Rot. Bonds15

About 12-(3-methoxybutoxy)-12-methyltridec-1-ene

12-(3-methoxybutoxy)-12-methyltridec-1-ene (PubChem CID 89045389) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is 12-(3-methoxybutoxy)-12-methyltridec-1-ene.

Molecular Properties

Compound Name12-(3-methoxybutoxy)-12-methyltridec-1-ene
PubChem CID89045389
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Name12-(3-methoxybutoxy)-12-methyltridec-1-ene
SMILESC=CCCCCCCCCCC(C)(C)OCCC(C)OC
InChIInChI=1S/C19H38O2/c1-6-7-8-9-10-11-12-13-14-16-19(3,4)21-17-15-18(2)20-5/h6,18H,1,7-17H2,2-5H3
InChIKeyKMPYLXBAUBQWJK-UHFFFAOYSA-N
XLogP5.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-(3-methoxybutoxy)-12-methyltridec-1-ene?
The IUPAC name of 12-(3-methoxybutoxy)-12-methyltridec-1-ene (CID 89045389) is 12-(3-methoxybutoxy)-12-methyltridec-1-ene.
What is the SMILES notation for 12-(3-methoxybutoxy)-12-methyltridec-1-ene?
The canonical SMILES for 12-(3-methoxybutoxy)-12-methyltridec-1-ene is C=CCCCCCCCCCC(C)(C)OCCC(C)OC.
What is the InChIKey of 12-(3-methoxybutoxy)-12-methyltridec-1-ene?
The InChIKey is KMPYLXBAUBQWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2/c1-6-7-8-9-10-11-12-13-14-16-19(3,4)21-17-15-18(2)20-5/h6,18H,1,7-17H2,2-5H3.
What are the key properties of 12-(3-methoxybutoxy)-12-methyltridec-1-ene?
12-(3-methoxybutoxy)-12-methyltridec-1-ene has a molecular weight of 298.51 g/mol, XLogP of 5.90, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-methoxybutoxy)-12-methyltridec-1-ene is sourced from PubChem (CID 89045389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).