2-methyldec-3-ynylbenzene

C17H24 — CID 102174838

IUPAC2-methyldec-3-ynylbenzene
SMILESCCCCCCC#CC(C)Cc1ccccc1
InChIInChI=1S/C17H24/c1-3-4-5-6-7-9-12-16(2)15-17-13-10-8-11-14-17/h8,10-11,13-14,16H,3-7,15H2,1-2H3
InChIKeyDHWPHUCJMXMMLY-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.84
Rot. Bonds6

About 2-methyldec-3-ynylbenzene

2-methyldec-3-ynylbenzene (PubChem CID 102174838) has the molecular formula C17H24 and a molecular weight of 228.38 g/mol. Its IUPAC name is 2-methyldec-3-ynylbenzene.

Molecular Properties

Compound Name2-methyldec-3-ynylbenzene
PubChem CID102174838
Molecular FormulaC17H24
Molecular Weight228.38 g/mol
Exact Mass228.19
IUPAC Name2-methyldec-3-ynylbenzene
SMILESCCCCCCC#CC(C)Cc1ccccc1
InChIInChI=1S/C17H24/c1-3-4-5-6-7-9-12-16(2)15-17-13-10-8-11-14-17/h8,10-11,13-14,16H,3-7,15H2,1-2H3
InChIKeyDHWPHUCJMXMMLY-UHFFFAOYSA-N
XLogP4.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.84
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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Frequently Asked Questions

What is the IUPAC name of 2-methyldec-3-ynylbenzene?
The IUPAC name of 2-methyldec-3-ynylbenzene (CID 102174838) is 2-methyldec-3-ynylbenzene.
What is the SMILES notation for 2-methyldec-3-ynylbenzene?
The canonical SMILES for 2-methyldec-3-ynylbenzene is CCCCCCC#CC(C)Cc1ccccc1.
What is the InChIKey of 2-methyldec-3-ynylbenzene?
The InChIKey is DHWPHUCJMXMMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24/c1-3-4-5-6-7-9-12-16(2)15-17-13-10-8-11-14-17/h8,10-11,13-14,16H,3-7,15H2,1-2H3.
What are the key properties of 2-methyldec-3-ynylbenzene?
2-methyldec-3-ynylbenzene has a molecular weight of 228.38 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyldec-3-ynylbenzene is sourced from PubChem (CID 102174838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).