1-[(2R)-hex-3-yn-2-yl]-4-methoxybenzene

C13H16O — CID 135008661

IUPAC1-[(2R)-hex-3-yn-2-yl]-4-methoxybenzene
SMILESCCC#C[C@H](C)c1ccc(OC)cc1
InChIInChI=1S/C13H16O/c1-4-5-6-11(2)12-7-9-13(14-3)10-8-12/h7-11H,4H2,1-3H3/t11-/m0/s1
InChIKeySEJMEXXRXZNOOT-NSHDSACASA-N
MW188.27 g/mol
LogP3.21
Rot. Bonds2

About 1-[(2R)-hex-3-yn-2-yl]-4-methoxybenzene

1-[(2R)-hex-3-yn-2-yl]-4-methoxybenzene (PubChem CID 135008661) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-[(2R)-hex-3-yn-2-yl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[(2R)-hex-3-yn-2-yl]-4-methoxybenzene
PubChem CID135008661
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name1-[(2R)-hex-3-yn-2-yl]-4-methoxybenzene
SMILESCCC#C[C@H](C)c1ccc(OC)cc1
InChIInChI=1S/C13H16O/c1-4-5-6-11(2)12-7-9-13(14-3)10-8-12/h7-11H,4H2,1-3H3/t11-/m0/s1
InChIKeySEJMEXXRXZNOOT-NSHDSACASA-N
XLogP3.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene
CID 53349236
1-methoxy-4-(3-methylpentan-2-yl)benzene
CID 138976766
2-ethyl-4-methoxy-1-(2-methylhex-3-ynyl)benzene
CID 83941584
(1R)-1-(4-methoxyphenyl)-2-methylbutan-1-amine
CID 171200898
(1S)-1-(4-methoxyphenyl)hept-2-yn-1-ol
CID 101224445
carbanide;1-methoxy-4-propan-2-ylbenzene;yttrium
CID 157263215
[(1R)-1-(4-methoxyphenyl)propyl]azanium
CID 2496559
1-[(2R)-hexan-2-yl]-4-methoxybenzene
CID 134898534
ethane;N-ethyl-1-(4-methoxyphenyl)ethanamine
CID 143132018
1-(1-butan-2-yloxyethyl)-4-methoxybenzene
CID 101479468
1-(3,3-dimethylpentan-2-yl)-4-methoxybenzene
CID 173309676
1-(4-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]ethanamine
CID 12644064

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-hex-3-yn-2-yl]-4-methoxybenzene?
The IUPAC name of 1-[(2R)-hex-3-yn-2-yl]-4-methoxybenzene (CID 135008661) is 1-[(2R)-hex-3-yn-2-yl]-4-methoxybenzene.
What is the SMILES notation for 1-[(2R)-hex-3-yn-2-yl]-4-methoxybenzene?
The canonical SMILES for 1-[(2R)-hex-3-yn-2-yl]-4-methoxybenzene is CCC#C[C@H](C)c1ccc(OC)cc1.
What is the InChIKey of 1-[(2R)-hex-3-yn-2-yl]-4-methoxybenzene?
The InChIKey is SEJMEXXRXZNOOT-NSHDSACASA-N. The full InChI is InChI=1S/C13H16O/c1-4-5-6-11(2)12-7-9-13(14-3)10-8-12/h7-11H,4H2,1-3H3/t11-/m0/s1.
What are the key properties of 1-[(2R)-hex-3-yn-2-yl]-4-methoxybenzene?
1-[(2R)-hex-3-yn-2-yl]-4-methoxybenzene has a molecular weight of 188.27 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-hex-3-yn-2-yl]-4-methoxybenzene is sourced from PubChem (CID 135008661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).