2-butyl-1-hex-1-ynyl-4-methoxybenzene

C17H24O — CID 10752845

IUPAC2-butyl-1-hex-1-ynyl-4-methoxybenzene
SMILESCCCCC#Cc1ccc(OC)cc1CCCC
InChIInChI=1S/C17H24O/c1-4-6-8-9-11-15-12-13-17(18-3)14-16(15)10-7-5-2/h12-14H,4-8,10H2,1-3H3
InChIKeyVQOUJMJXJOJCMM-UHFFFAOYSA-N
MW244.38 g/mol
LogP4.58
Rot. Bonds6

About 2-butyl-1-hex-1-ynyl-4-methoxybenzene

2-butyl-1-hex-1-ynyl-4-methoxybenzene (PubChem CID 10752845) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is 2-butyl-1-hex-1-ynyl-4-methoxybenzene.

Molecular Properties

Compound Name2-butyl-1-hex-1-ynyl-4-methoxybenzene
PubChem CID10752845
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Name2-butyl-1-hex-1-ynyl-4-methoxybenzene
SMILESCCCCC#Cc1ccc(OC)cc1CCCC
InChIInChI=1S/C17H24O/c1-4-6-8-9-11-15-12-13-17(18-3)14-16(15)10-7-5-2/h12-14H,4-8,10H2,1-3H3
InChIKeyVQOUJMJXJOJCMM-UHFFFAOYSA-N
XLogP4.58
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 ≤ 54.58
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

3-(2-hex-1-ynyl-5-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 14128162
1,2-dibutyl-4-methoxybenzene
CID 153315966
4-[4-methoxy-2-(propoxymethyl)phenyl]but-3-yn-1-ol
CID 65323564
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439
3-[2-(ethoxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol
CID 65323748
4-[2-[(dimethylamino)methyl]-4-methoxyphenyl]but-3-yn-1-ol
CID 65322572
4-[4-methoxy-2-(2-methoxyethoxymethyl)phenyl]but-3-yn-1-ol
CID 65323848
tert-butyl N-(3-butyl-4-hex-1-ynylphenyl)-N-methylcarbamate
CID 10783620
4-[4-methoxy-2-(2-methylpropoxymethyl)phenyl]but-3-yn-1-ol
CID 65323850
2-butyl-4-methoxy-1-(methoxymethoxy)benzene
CID 139851851
1-(2-butyl-4-methoxyphenyl)ethanone
CID 67001427
2-hex-1-ynyl-4-methoxy-1-(2-methyl-1-propan-2-ylsulfanyloxyprop-1-enyl)benzene
CID 118971978

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-hex-1-ynyl-4-methoxybenzene?
The IUPAC name of 2-butyl-1-hex-1-ynyl-4-methoxybenzene (CID 10752845) is 2-butyl-1-hex-1-ynyl-4-methoxybenzene.
What is the SMILES notation for 2-butyl-1-hex-1-ynyl-4-methoxybenzene?
The canonical SMILES for 2-butyl-1-hex-1-ynyl-4-methoxybenzene is CCCCC#Cc1ccc(OC)cc1CCCC.
What is the InChIKey of 2-butyl-1-hex-1-ynyl-4-methoxybenzene?
The InChIKey is VQOUJMJXJOJCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O/c1-4-6-8-9-11-15-12-13-17(18-3)14-16(15)10-7-5-2/h12-14H,4-8,10H2,1-3H3.
What are the key properties of 2-butyl-1-hex-1-ynyl-4-methoxybenzene?
2-butyl-1-hex-1-ynyl-4-methoxybenzene has a molecular weight of 244.38 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-hex-1-ynyl-4-methoxybenzene is sourced from PubChem (CID 10752845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).