3-methyloct-1-yn-3-yloxybenzene

C15H20O — CID 10398427

IUPAC3-methyloct-1-yn-3-yloxybenzene
SMILESC#CC(C)(CCCCC)Oc1ccccc1
InChIInChI=1S/C15H20O/c1-4-6-10-13-15(3,5-2)16-14-11-8-7-9-12-14/h2,7-9,11-12H,4,6,10,13H2,1,3H3
InChIKeyNFJSJUJWVJOROQ-UHFFFAOYSA-N
MW216.32 g/mol
LogP4.04
Rot. Bonds6

About 3-methyloct-1-yn-3-yloxybenzene

3-methyloct-1-yn-3-yloxybenzene (PubChem CID 10398427) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is 3-methyloct-1-yn-3-yloxybenzene.

Molecular Properties

Compound Name3-methyloct-1-yn-3-yloxybenzene
PubChem CID10398427
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name3-methyloct-1-yn-3-yloxybenzene
SMILESC#CC(C)(CCCCC)Oc1ccccc1
InChIInChI=1S/C15H20O/c1-4-6-10-13-15(3,5-2)16-14-11-8-7-9-12-14/h2,7-9,11-12H,4,6,10,13H2,1,3H3
InChIKeyNFJSJUJWVJOROQ-UHFFFAOYSA-N
XLogP4.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 54.04
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

1,1-diphenoxydecoxybenzene
CID 150135541
(2-methyl-3-propan-2-yldodecan-3-yl)oxybenzene
CID 150202731
2-methylhexan-2-ylperoxybenzene
CID 151514509
2-pentyl-2-phenoxyheptanoic acid
CID 150989456
2-(1,1-diphenoxynonyl)phenol
CID 66866946
2-phenoxyheptan-2-yl carbamate
CID 70560200
2-methylheptan-2-yl-bis(2-methylheptan-2-yloxy)-phenoxyphosphanium
CID 21499229
(2-methylpropan-2-yl)oxybenzene;propane
CID 169265117
2-phenoxy-2-propoxyhexadecanoic acid
CID 175401556
(1-benzylperoxy-1-nonylheptadecoxy)benzene
CID 159299896
N-(2-phenylbut-3-yn-2-yl)octan-1-amine
CID 14715246
(3-bromo-2-methylpentadecan-2-yl)oxybenzene
CID 69017842

Frequently Asked Questions

What is the IUPAC name of 3-methyloct-1-yn-3-yloxybenzene?
The IUPAC name of 3-methyloct-1-yn-3-yloxybenzene (CID 10398427) is 3-methyloct-1-yn-3-yloxybenzene.
What is the SMILES notation for 3-methyloct-1-yn-3-yloxybenzene?
The canonical SMILES for 3-methyloct-1-yn-3-yloxybenzene is C#CC(C)(CCCCC)Oc1ccccc1.
What is the InChIKey of 3-methyloct-1-yn-3-yloxybenzene?
The InChIKey is NFJSJUJWVJOROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O/c1-4-6-10-13-15(3,5-2)16-14-11-8-7-9-12-14/h2,7-9,11-12H,4,6,10,13H2,1,3H3.
What are the key properties of 3-methyloct-1-yn-3-yloxybenzene?
3-methyloct-1-yn-3-yloxybenzene has a molecular weight of 216.32 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyloct-1-yn-3-yloxybenzene is sourced from PubChem (CID 10398427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).