1-oct-1-ynoxy-4-propan-2-ylbenzene

C17H24O — CID 135069050

IUPAC1-oct-1-ynoxy-4-propan-2-ylbenzene
SMILESCCCCCCC#COc1ccc(C(C)C)cc1
InChIInChI=1S/C17H24O/c1-4-5-6-7-8-9-14-18-17-12-10-16(11-13-17)15(2)3/h10-13,15H,4-8H2,1-3H3
InChIKeyBERYMOJGJPAYML-UHFFFAOYSA-N
MW244.38 g/mol
LogP5.12
Rot. Bonds6

About 1-oct-1-ynoxy-4-propan-2-ylbenzene

1-oct-1-ynoxy-4-propan-2-ylbenzene (PubChem CID 135069050) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-oct-1-ynoxy-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-oct-1-ynoxy-4-propan-2-ylbenzene
PubChem CID135069050
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Name1-oct-1-ynoxy-4-propan-2-ylbenzene
SMILESCCCCCCC#COc1ccc(C(C)C)cc1
InChIInChI=1S/C17H24O/c1-4-5-6-7-8-9-14-18-17-12-10-16(11-13-17)15(2)3/h10-13,15H,4-8H2,1-3H3
InChIKeyBERYMOJGJPAYML-UHFFFAOYSA-N
XLogP5.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.38
LogP ≤ 55.12
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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Related Compounds

1-oct-1-ynoxy-4-phenylbenzene
CID 135067254
1-non-1-ynyl-4-propan-2-ylbenzene
CID 146003569
1-propan-2-yloxyoct-1-yne
CID 174437797
2-oct-1-ynyl-4-propan-2-ylpyridine
CID 102340215
octadecyl 4-propan-2-ylbenzenecarboperoxoate
CID 173266400
1-dodeca-1,3,5,7,9,11-hexaynoxy-4-propan-2-ylbenzene
CID 59865264
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575
1-(2-methylheptan-2-ylperoxy)-4-propan-2-ylbenzene
CID 101301269
1-(1-bromodecyl)-4-propan-2-ylbenzene
CID 65426216
1-(1-chlorooctyl)-4-propan-2-ylbenzene
CID 55199303
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476
1-O-heptyl 2-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
CID 6423717

Frequently Asked Questions

What is the IUPAC name of 1-oct-1-ynoxy-4-propan-2-ylbenzene?
The IUPAC name of 1-oct-1-ynoxy-4-propan-2-ylbenzene (CID 135069050) is 1-oct-1-ynoxy-4-propan-2-ylbenzene.
What is the SMILES notation for 1-oct-1-ynoxy-4-propan-2-ylbenzene?
The canonical SMILES for 1-oct-1-ynoxy-4-propan-2-ylbenzene is CCCCCCC#COc1ccc(C(C)C)cc1.
What is the InChIKey of 1-oct-1-ynoxy-4-propan-2-ylbenzene?
The InChIKey is BERYMOJGJPAYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O/c1-4-5-6-7-8-9-14-18-17-12-10-16(11-13-17)15(2)3/h10-13,15H,4-8H2,1-3H3.
What are the key properties of 1-oct-1-ynoxy-4-propan-2-ylbenzene?
1-oct-1-ynoxy-4-propan-2-ylbenzene has a molecular weight of 244.38 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oct-1-ynoxy-4-propan-2-ylbenzene is sourced from PubChem (CID 135069050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).