2-tert-butyl-4-pent-4-yn-2-yl-1-propoxybenzene

C18H26O — CID 83934452

IUPAC2-tert-butyl-4-pent-4-yn-2-yl-1-propoxybenzene
SMILESC#CCC(C)c1ccc(OCCC)c(C(C)(C)C)c1
InChIInChI=1S/C18H26O/c1-7-9-14(3)15-10-11-17(19-12-8-2)16(13-15)18(4,5)6/h1,10-11,13-14H,8-9,12H2,2-6H3
InChIKeyJCAVJIRPZBQIJX-UHFFFAOYSA-N
MW258.40 g/mol
LogP4.90
Rot. Bonds5

About 2-tert-butyl-4-pent-4-yn-2-yl-1-propoxybenzene

2-tert-butyl-4-pent-4-yn-2-yl-1-propoxybenzene (PubChem CID 83934452) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is 2-tert-butyl-4-pent-4-yn-2-yl-1-propoxybenzene.

Molecular Properties

Compound Name2-tert-butyl-4-pent-4-yn-2-yl-1-propoxybenzene
PubChem CID83934452
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name2-tert-butyl-4-pent-4-yn-2-yl-1-propoxybenzene
SMILESC#CCC(C)c1ccc(OCCC)c(C(C)(C)C)c1
InChIInChI=1S/C18H26O/c1-7-9-14(3)15-10-11-17(19-12-8-2)16(13-15)18(4,5)6/h1,10-11,13-14H,8-9,12H2,2-6H3
InChIKeyJCAVJIRPZBQIJX-UHFFFAOYSA-N
XLogP4.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 54.90
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

4-pent-4-yn-2-yl-2-propan-2-yl-1-propoxybenzene
CID 83935094
2-tert-butyl-4-hept-1-yn-4-yl-1-(2-methylpropoxy)benzene
CID 83934601
2-tert-butyl-1-ethoxy-4-hex-4-yn-2-ylbenzene
CID 83934352
4-bromo-2-tert-butyl-1-propoxybenzene
CID 22619457
4-(3-tert-butyl-4-propoxyphenyl)hexane-1,2-diol
CID 83934527
4-hex-5-yn-3-yl-2-methoxy-1-propoxybenzene
CID 83938505
1-(3-tert-butyl-4-ethoxyphenyl)ethanamine
CID 5123257
2-tert-butyl-1-but-3-ynoxy-4-methylbenzene
CID 63656034
1-amino-4-(3-tert-butyl-4-ethoxyphenyl)pentan-2-ol
CID 83934400
3-(3-tert-butyl-4-ethoxyphenyl)butanethioamide
CID 83934342
4-hept-4-yn-2-yl-2-methoxy-1-propoxybenzene
CID 83938504
2-tert-butyl-4-[(Z)-hept-4-en-2-yl]-1-methoxybenzene
CID 83936789

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-pent-4-yn-2-yl-1-propoxybenzene?
The IUPAC name of 2-tert-butyl-4-pent-4-yn-2-yl-1-propoxybenzene (CID 83934452) is 2-tert-butyl-4-pent-4-yn-2-yl-1-propoxybenzene.
What is the SMILES notation for 2-tert-butyl-4-pent-4-yn-2-yl-1-propoxybenzene?
The canonical SMILES for 2-tert-butyl-4-pent-4-yn-2-yl-1-propoxybenzene is C#CCC(C)c1ccc(OCCC)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-pent-4-yn-2-yl-1-propoxybenzene?
The InChIKey is JCAVJIRPZBQIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O/c1-7-9-14(3)15-10-11-17(19-12-8-2)16(13-15)18(4,5)6/h1,10-11,13-14H,8-9,12H2,2-6H3.
What are the key properties of 2-tert-butyl-4-pent-4-yn-2-yl-1-propoxybenzene?
2-tert-butyl-4-pent-4-yn-2-yl-1-propoxybenzene has a molecular weight of 258.40 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-pent-4-yn-2-yl-1-propoxybenzene is sourced from PubChem (CID 83934452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).