1-(2-methylhex-3-ynyl)-4-phenylmethoxybenzene

C20H22O — CID 83932957

IUPAC1-(2-methylhex-3-ynyl)-4-phenylmethoxybenzene
SMILESCCC#CC(C)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H22O/c1-3-4-8-17(2)15-18-11-13-20(14-12-18)21-16-19-9-6-5-7-10-19/h5-7,9-14,17H,3,15-16H2,1-2H3
InChIKeyBMYKEFFRDRITTK-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.86
Rot. Bonds5

About 1-(2-methylhex-3-ynyl)-4-phenylmethoxybenzene

1-(2-methylhex-3-ynyl)-4-phenylmethoxybenzene (PubChem CID 83932957) has the molecular formula C20H22O and a molecular weight of 278.39 g/mol. Its IUPAC name is 1-(2-methylhex-3-ynyl)-4-phenylmethoxybenzene.

Molecular Properties

Compound Name1-(2-methylhex-3-ynyl)-4-phenylmethoxybenzene
PubChem CID83932957
Molecular FormulaC20H22O
Molecular Weight278.39 g/mol
Exact Mass278.17
IUPAC Name1-(2-methylhex-3-ynyl)-4-phenylmethoxybenzene
SMILESCCC#CC(C)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H22O/c1-3-4-8-17(2)15-18-11-13-20(14-12-18)21-16-19-9-6-5-7-10-19/h5-7,9-14,17H,3,15-16H2,1-2H3
InChIKeyBMYKEFFRDRITTK-UHFFFAOYSA-N
XLogP4.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.86
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-(2-methylhex-3-ynyl)-4-phenoxybenzene
CID 83938992
1-(2-phenoxypropyl)-4-phenylmethoxybenzene
CID 150936303
1-[4-(4-phenylmethoxyphenyl)phenyl]propan-2-ol
CID 18927881
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
1-(benzylperoxymethyl)-4-[[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]methoxy]benzene
CID 156694250
3-(4-phenylmethoxyphenyl)propane-1,2-diol
CID 19868595
N,N-dimethyl-4-(4-phenylmethoxyphenyl)butan-2-amine
CID 19885180
4,4-dimethyl-1-(4-phenylmethoxyphenyl)pentane-2,3-diamine
CID 70090854
ethene;1-ethoxy-4-phenylmethoxybenzene
CID 174705965
1-phenylmethoxy-4-propoxybenzene
CID 10728874
(2R)-2-[(4-phenylmethoxyphenyl)methyl]pentanal
CID 125467191

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylhex-3-ynyl)-4-phenylmethoxybenzene?
The IUPAC name of 1-(2-methylhex-3-ynyl)-4-phenylmethoxybenzene (CID 83932957) is 1-(2-methylhex-3-ynyl)-4-phenylmethoxybenzene.
What is the SMILES notation for 1-(2-methylhex-3-ynyl)-4-phenylmethoxybenzene?
The canonical SMILES for 1-(2-methylhex-3-ynyl)-4-phenylmethoxybenzene is CCC#CC(C)Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-(2-methylhex-3-ynyl)-4-phenylmethoxybenzene?
The InChIKey is BMYKEFFRDRITTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O/c1-3-4-8-17(2)15-18-11-13-20(14-12-18)21-16-19-9-6-5-7-10-19/h5-7,9-14,17H,3,15-16H2,1-2H3.
What are the key properties of 1-(2-methylhex-3-ynyl)-4-phenylmethoxybenzene?
1-(2-methylhex-3-ynyl)-4-phenylmethoxybenzene has a molecular weight of 278.39 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylhex-3-ynyl)-4-phenylmethoxybenzene is sourced from PubChem (CID 83932957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).