6-(cyclopropylmethoxy)hex-1-yn-3-ylbenzene

C16H20O — CID 100959602

IUPAC6-(cyclopropylmethoxy)hex-1-yn-3-ylbenzene
SMILESC#CC(CCCOCC1CC1)c1ccccc1
InChIInChI=1S/C16H20O/c1-2-15(16-7-4-3-5-8-16)9-6-12-17-13-14-10-11-14/h1,3-5,7-8,14-15H,6,9-13H2
InChIKeyDIVSSNYBACDQST-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.61
Rot. Bonds7

About 6-(cyclopropylmethoxy)hex-1-yn-3-ylbenzene

6-(cyclopropylmethoxy)hex-1-yn-3-ylbenzene (PubChem CID 100959602) has the molecular formula C16H20O and a molecular weight of 228.34 g/mol. Its IUPAC name is 6-(cyclopropylmethoxy)hex-1-yn-3-ylbenzene.

Molecular Properties

Compound Name6-(cyclopropylmethoxy)hex-1-yn-3-ylbenzene
PubChem CID100959602
Molecular FormulaC16H20O
Molecular Weight228.34 g/mol
Exact Mass228.15
IUPAC Name6-(cyclopropylmethoxy)hex-1-yn-3-ylbenzene
SMILESC#CC(CCCOCC1CC1)c1ccccc1
InChIInChI=1S/C16H20O/c1-2-15(16-7-4-3-5-8-16)9-6-12-17-13-14-10-11-14/h1,3-5,7-8,14-15H,6,9-13H2
InChIKeyDIVSSNYBACDQST-UHFFFAOYSA-N
XLogP3.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.61
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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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethoxy)hex-1-yn-3-ylbenzene?
The IUPAC name of 6-(cyclopropylmethoxy)hex-1-yn-3-ylbenzene (CID 100959602) is 6-(cyclopropylmethoxy)hex-1-yn-3-ylbenzene.
What is the SMILES notation for 6-(cyclopropylmethoxy)hex-1-yn-3-ylbenzene?
The canonical SMILES for 6-(cyclopropylmethoxy)hex-1-yn-3-ylbenzene is C#CC(CCCOCC1CC1)c1ccccc1.
What is the InChIKey of 6-(cyclopropylmethoxy)hex-1-yn-3-ylbenzene?
The InChIKey is DIVSSNYBACDQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O/c1-2-15(16-7-4-3-5-8-16)9-6-12-17-13-14-10-11-14/h1,3-5,7-8,14-15H,6,9-13H2.
What are the key properties of 6-(cyclopropylmethoxy)hex-1-yn-3-ylbenzene?
6-(cyclopropylmethoxy)hex-1-yn-3-ylbenzene has a molecular weight of 228.34 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethoxy)hex-1-yn-3-ylbenzene is sourced from PubChem (CID 100959602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).