1-(2-methylpent-3-ynyl)-4-pentoxybenzene

C17H24O — CID 83932597

IUPAC1-(2-methylpent-3-ynyl)-4-pentoxybenzene
SMILESCC#CC(C)Cc1ccc(OCCCCC)cc1
InChIInChI=1S/C17H24O/c1-4-6-7-13-18-17-11-9-16(10-12-17)14-15(3)8-5-2/h9-12,15H,4,6-7,13-14H2,1-3H3
InChIKeyXZHVYUZCJXEWCQ-UHFFFAOYSA-N
MW244.38 g/mol
LogP4.46
Rot. Bonds7

About 1-(2-methylpent-3-ynyl)-4-pentoxybenzene

1-(2-methylpent-3-ynyl)-4-pentoxybenzene (PubChem CID 83932597) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-(2-methylpent-3-ynyl)-4-pentoxybenzene.

Molecular Properties

Compound Name1-(2-methylpent-3-ynyl)-4-pentoxybenzene
PubChem CID83932597
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Name1-(2-methylpent-3-ynyl)-4-pentoxybenzene
SMILESCC#CC(C)Cc1ccc(OCCCCC)cc1
InChIInChI=1S/C17H24O/c1-4-6-7-13-18-17-11-9-16(10-12-17)14-15(3)8-5-2/h9-12,15H,4,6-7,13-14H2,1-3H3
InChIKeyXZHVYUZCJXEWCQ-UHFFFAOYSA-N
XLogP4.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.46
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'}

Analyze 1-(2-methylpent-3-ynyl)-4-pentoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-decoxy-4-(2-methylpropyl)benzene
CID 58996843
1,4-dipentoxybenzene
CID 18314717
N-ethyl-1-(4-heptoxyphenyl)propan-2-amine
CID 115494863
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
N-[(4-pentoxyphenyl)methyl]propan-2-amine
CID 29288376
2-amino-3-(4-hexoxyphenyl)propan-1-ol;hydrochloride
CID 170892011
2-[1-(4-hexoxyphenyl)propan-2-yl]-3-methyloxirane
CID 83932750
1-hexoxy-4-pentylbenzene
CID 54277450
4-[2-(4-hexoxyphenyl)propyl]phenol
CID 174617402
1-nonoxy-4-propylbenzene
CID 118632119
1-(5-bromohexoxy)-4-hexylbenzene
CID 91231401

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpent-3-ynyl)-4-pentoxybenzene?
The IUPAC name of 1-(2-methylpent-3-ynyl)-4-pentoxybenzene (CID 83932597) is 1-(2-methylpent-3-ynyl)-4-pentoxybenzene.
What is the SMILES notation for 1-(2-methylpent-3-ynyl)-4-pentoxybenzene?
The canonical SMILES for 1-(2-methylpent-3-ynyl)-4-pentoxybenzene is CC#CC(C)Cc1ccc(OCCCCC)cc1.
What is the InChIKey of 1-(2-methylpent-3-ynyl)-4-pentoxybenzene?
The InChIKey is XZHVYUZCJXEWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O/c1-4-6-7-13-18-17-11-9-16(10-12-17)14-15(3)8-5-2/h9-12,15H,4,6-7,13-14H2,1-3H3.
What are the key properties of 1-(2-methylpent-3-ynyl)-4-pentoxybenzene?
1-(2-methylpent-3-ynyl)-4-pentoxybenzene has a molecular weight of 244.38 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpent-3-ynyl)-4-pentoxybenzene is sourced from PubChem (CID 83932597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).