3-butoxyhept-1-ynylbenzene

C17H24O — CID 11265064

IUPAC3-butoxyhept-1-ynylbenzene
SMILESCCCCOC(C#Cc1ccccc1)CCCC
InChIInChI=1S/C17H24O/c1-3-5-12-17(18-15-6-4-2)14-13-16-10-8-7-9-11-16/h7-11,17H,3-6,12,15H2,1-2H3
InChIKeySIDCPMVZOCFAEN-UHFFFAOYSA-N
MW244.38 g/mol
LogP4.41
Rot. Bonds7

About 3-butoxyhept-1-ynylbenzene

3-butoxyhept-1-ynylbenzene (PubChem CID 11265064) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is 3-butoxyhept-1-ynylbenzene.

Molecular Properties

Compound Name3-butoxyhept-1-ynylbenzene
PubChem CID11265064
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Name3-butoxyhept-1-ynylbenzene
SMILESCCCCOC(C#Cc1ccccc1)CCCC
InChIInChI=1S/C17H24O/c1-3-5-12-17(18-15-6-4-2)14-13-16-10-8-7-9-11-16/h7-11,17H,3-6,12,15H2,1-2H3
InChIKeySIDCPMVZOCFAEN-UHFFFAOYSA-N
XLogP4.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxyhept-1-ynylbenzene?
The IUPAC name of 3-butoxyhept-1-ynylbenzene (CID 11265064) is 3-butoxyhept-1-ynylbenzene.
What is the SMILES notation for 3-butoxyhept-1-ynylbenzene?
The canonical SMILES for 3-butoxyhept-1-ynylbenzene is CCCCOC(C#Cc1ccccc1)CCCC.
What is the InChIKey of 3-butoxyhept-1-ynylbenzene?
The InChIKey is SIDCPMVZOCFAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O/c1-3-5-12-17(18-15-6-4-2)14-13-16-10-8-7-9-11-16/h7-11,17H,3-6,12,15H2,1-2H3.
What are the key properties of 3-butoxyhept-1-ynylbenzene?
3-butoxyhept-1-ynylbenzene has a molecular weight of 244.38 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxyhept-1-ynylbenzene is sourced from PubChem (CID 11265064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).