4-pent-4-yn-2-yl-2-propan-2-yl-1-propoxybenzene

C17H24O — CID 83935094

IUPAC4-pent-4-yn-2-yl-2-propan-2-yl-1-propoxybenzene
SMILESC#CCC(C)c1ccc(OCCC)c(C(C)C)c1
InChIInChI=1S/C17H24O/c1-6-8-14(5)15-9-10-17(18-11-7-2)16(12-15)13(3)4/h1,9-10,12-14H,7-8,11H2,2-5H3
InChIKeyLPWXMIFRIFVKHJ-UHFFFAOYSA-N
MW244.38 g/mol
LogP4.73
Rot. Bonds6

About 4-pent-4-yn-2-yl-2-propan-2-yl-1-propoxybenzene

4-pent-4-yn-2-yl-2-propan-2-yl-1-propoxybenzene (PubChem CID 83935094) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is 4-pent-4-yn-2-yl-2-propan-2-yl-1-propoxybenzene.

Molecular Properties

Compound Name4-pent-4-yn-2-yl-2-propan-2-yl-1-propoxybenzene
PubChem CID83935094
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Name4-pent-4-yn-2-yl-2-propan-2-yl-1-propoxybenzene
SMILESC#CCC(C)c1ccc(OCCC)c(C(C)C)c1
InChIInChI=1S/C17H24O/c1-6-8-14(5)15-9-10-17(18-11-7-2)16(12-15)13(3)4/h1,9-10,12-14H,7-8,11H2,2-5H3
InChIKeyLPWXMIFRIFVKHJ-UHFFFAOYSA-N
XLogP4.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-4-pent-4-yn-2-yl-1-propoxybenzene
CID 83934452
2-[2-(3-propan-2-yl-4-propoxyphenyl)propyl]propane-1,3-diamine
CID 83935077
1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene
CID 83935264
4-hex-5-yn-3-yl-2-methoxy-1-propoxybenzene
CID 83938505
1-(3-propan-2-yl-4-propoxyphenyl)butan-2-amine
CID 170890539
3-(3-propan-2-yl-4-propoxyphenyl)hexanoic acid
CID 83958301
2-[2,4-di(propan-2-yl)phenoxy]ethanol
CID 166451717
4-hept-4-yn-2-yl-2-methoxy-1-propoxybenzene
CID 83938504
ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate
CID 82554095
1-(5-butan-2-yl-2-propoxyphenyl)propan-2-amine
CID 170891440
2-fluoro-4-propan-2-yl-1-propoxybenzene
CID 67978486
4-but-3-ynoxy-3-propan-2-ylbenzenesulfonamide
CID 82914375

Frequently Asked Questions

What is the IUPAC name of 4-pent-4-yn-2-yl-2-propan-2-yl-1-propoxybenzene?
The IUPAC name of 4-pent-4-yn-2-yl-2-propan-2-yl-1-propoxybenzene (CID 83935094) is 4-pent-4-yn-2-yl-2-propan-2-yl-1-propoxybenzene.
What is the SMILES notation for 4-pent-4-yn-2-yl-2-propan-2-yl-1-propoxybenzene?
The canonical SMILES for 4-pent-4-yn-2-yl-2-propan-2-yl-1-propoxybenzene is C#CCC(C)c1ccc(OCCC)c(C(C)C)c1.
What is the InChIKey of 4-pent-4-yn-2-yl-2-propan-2-yl-1-propoxybenzene?
The InChIKey is LPWXMIFRIFVKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O/c1-6-8-14(5)15-9-10-17(18-11-7-2)16(12-15)13(3)4/h1,9-10,12-14H,7-8,11H2,2-5H3.
What are the key properties of 4-pent-4-yn-2-yl-2-propan-2-yl-1-propoxybenzene?
4-pent-4-yn-2-yl-2-propan-2-yl-1-propoxybenzene has a molecular weight of 244.38 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pent-4-yn-2-yl-2-propan-2-yl-1-propoxybenzene is sourced from PubChem (CID 83935094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).