1-methoxy-3-pent-2-ynylbenzene

C12H14O — CID 18736329

IUPAC1-methoxy-3-pent-2-ynylbenzene
SMILESCCC#CCc1cccc(OC)c1
InChIInChI=1S/C12H14O/c1-3-4-5-7-11-8-6-9-12(10-11)13-2/h6,8-10H,3,7H2,1-2H3
InChIKeyYIIKSIJQXGXXMR-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.65
Rot. Bonds2

About 1-methoxy-3-pent-2-ynylbenzene

1-methoxy-3-pent-2-ynylbenzene (PubChem CID 18736329) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 1-methoxy-3-pent-2-ynylbenzene.

Molecular Properties

Compound Name1-methoxy-3-pent-2-ynylbenzene
PubChem CID18736329
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name1-methoxy-3-pent-2-ynylbenzene
SMILESCCC#CCc1cccc(OC)c1
InChIInChI=1S/C12H14O/c1-3-4-5-7-11-8-6-9-12(10-11)13-2/h6,8-10H,3,7H2,1-2H3
InChIKeyYIIKSIJQXGXXMR-UHFFFAOYSA-N
XLogP2.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.65
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-ethyl-3-methoxybenzene;hydrofluoride
CID 174493623
1-methoxy-3-propylbenzene
CID 14270128
(3-methoxyphenyl)methanethiol
CID 10749403
(3-methoxyphenyl)(113C)methanol
CID 11593446
1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
2-pent-2-ynylnaphthalene
CID 91285250
CID 87640434
CID 87640434
bis(3-but-2-ynylphenyl) carbonate
CID 57023323
1-methoxy-3-nonadecylbenzene
CID 154507578
1-methoxy-3-(3-propylphenoxy)benzene
CID 153343611
1-chloro-2-(3-methoxyphenyl)ethanamine
CID 67681258
(3-methoxyphenyl)methyl thiohypochlorite
CID 153381003

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-pent-2-ynylbenzene?
The IUPAC name of 1-methoxy-3-pent-2-ynylbenzene (CID 18736329) is 1-methoxy-3-pent-2-ynylbenzene.
What is the SMILES notation for 1-methoxy-3-pent-2-ynylbenzene?
The canonical SMILES for 1-methoxy-3-pent-2-ynylbenzene is CCC#CCc1cccc(OC)c1.
What is the InChIKey of 1-methoxy-3-pent-2-ynylbenzene?
The InChIKey is YIIKSIJQXGXXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-3-4-5-7-11-8-6-9-12(10-11)13-2/h6,8-10H,3,7H2,1-2H3.
What are the key properties of 1-methoxy-3-pent-2-ynylbenzene?
1-methoxy-3-pent-2-ynylbenzene has a molecular weight of 174.24 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-pent-2-ynylbenzene is sourced from PubChem (CID 18736329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).