1-oct-1-yn-3-yl-4-propan-2-ylbenzene

C17H24 — CID 173045968

IUPAC1-oct-1-yn-3-yl-4-propan-2-ylbenzene
SMILESC#CC(CCCCC)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H24/c1-5-7-8-9-15(6-2)17-12-10-16(11-13-17)14(3)4/h2,10-15H,5,7-9H2,1,3-4H3
InChIKeyLOXKPWKYBAJMAW-UHFFFAOYSA-N
MW228.38 g/mol
LogP5.11
Rot. Bonds6

About 1-oct-1-yn-3-yl-4-propan-2-ylbenzene

1-oct-1-yn-3-yl-4-propan-2-ylbenzene (PubChem CID 173045968) has the molecular formula C17H24 and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-oct-1-yn-3-yl-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-oct-1-yn-3-yl-4-propan-2-ylbenzene
PubChem CID173045968
Molecular FormulaC17H24
Molecular Weight228.38 g/mol
Exact Mass228.19
IUPAC Name1-oct-1-yn-3-yl-4-propan-2-ylbenzene
SMILESC#CC(CCCCC)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H24/c1-5-7-8-9-15(6-2)17-12-10-16(11-13-17)14(3)4/h2,10-15H,5,7-9H2,1,3-4H3
InChIKeyLOXKPWKYBAJMAW-UHFFFAOYSA-N
XLogP5.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.38
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

1,1,4,4-tetramethyl-6-oct-1-yn-3-yl-2,3-dihydronaphthalene
CID 18177948
1-(1-bromodecyl)-4-propan-2-ylbenzene
CID 65426216
1-(1-chlorooctyl)-4-propan-2-ylbenzene
CID 55199303
(2R)-2-(4-chlorophenyl)decanenitrile
CID 125465892
N-[(4-propan-2-ylphenyl)methyl]heptan-2-amine
CID 43398775
1-hexan-2-yl-4-propan-2-ylbenzene
CID 139769010
1,2,3,4,5-pentamethyl-6-oct-1-yn-3-ylbenzene
CID 173046007
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575
2-(octan-2-ylamino)-1-(4-propan-2-ylphenyl)ethanol
CID 63491374
1-heptan-3-yl-4-propan-2-ylbenzene
CID 58413560
1-methyl-4-propan-2-ylbenzene;octan-3-ol
CID 161348623
(3R)-3-methyloct-1-yne
CID 59216928

Frequently Asked Questions

What is the IUPAC name of 1-oct-1-yn-3-yl-4-propan-2-ylbenzene?
The IUPAC name of 1-oct-1-yn-3-yl-4-propan-2-ylbenzene (CID 173045968) is 1-oct-1-yn-3-yl-4-propan-2-ylbenzene.
What is the SMILES notation for 1-oct-1-yn-3-yl-4-propan-2-ylbenzene?
The canonical SMILES for 1-oct-1-yn-3-yl-4-propan-2-ylbenzene is C#CC(CCCCC)c1ccc(C(C)C)cc1.
What is the InChIKey of 1-oct-1-yn-3-yl-4-propan-2-ylbenzene?
The InChIKey is LOXKPWKYBAJMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24/c1-5-7-8-9-15(6-2)17-12-10-16(11-13-17)14(3)4/h2,10-15H,5,7-9H2,1,3-4H3.
What are the key properties of 1-oct-1-yn-3-yl-4-propan-2-ylbenzene?
1-oct-1-yn-3-yl-4-propan-2-ylbenzene has a molecular weight of 228.38 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oct-1-yn-3-yl-4-propan-2-ylbenzene is sourced from PubChem (CID 173045968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).