2-butoxyheptadec-8-ene

C21H42O — CID 91038550

IUPAC2-butoxyheptadec-8-ene
SMILESCCCCCCCCC=CCCCCCC(C)OCCCC
InChIInChI=1S/C21H42O/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-21(3)22-20-7-5-2/h13-14,21H,4-12,15-20H2,1-3H3
InChIKeyMCZXNYPETZCHLL-UHFFFAOYSA-N
MW310.57 g/mol
LogP7.45
Rot. Bonds17

About 2-butoxyheptadec-8-ene

2-butoxyheptadec-8-ene (PubChem CID 91038550) has the molecular formula C21H42O and a molecular weight of 310.57 g/mol. Its IUPAC name is 2-butoxyheptadec-8-ene.

Molecular Properties

Compound Name2-butoxyheptadec-8-ene
PubChem CID91038550
Molecular FormulaC21H42O
Molecular Weight310.57 g/mol
Exact Mass310.32
IUPAC Name2-butoxyheptadec-8-ene
SMILESCCCCCCCCC=CCCCCCC(C)OCCCC
InChIInChI=1S/C21H42O/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-21(3)22-20-7-5-2/h13-14,21H,4-12,15-20H2,1-3H3
InChIKeyMCZXNYPETZCHLL-UHFFFAOYSA-N
XLogP7.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.57
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-butoxyheptadec-8-ene?
The IUPAC name of 2-butoxyheptadec-8-ene (CID 91038550) is 2-butoxyheptadec-8-ene.
What is the SMILES notation for 2-butoxyheptadec-8-ene?
The canonical SMILES for 2-butoxyheptadec-8-ene is CCCCCCCCC=CCCCCCC(C)OCCCC.
What is the InChIKey of 2-butoxyheptadec-8-ene?
The InChIKey is MCZXNYPETZCHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-21(3)22-20-7-5-2/h13-14,21H,4-12,15-20H2,1-3H3.
What are the key properties of 2-butoxyheptadec-8-ene?
2-butoxyheptadec-8-ene has a molecular weight of 310.57 g/mol, XLogP of 7.45, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyheptadec-8-ene is sourced from PubChem (CID 91038550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).