1-(3,7-dimethyloctoxy)-4-(2-ethynylphenyl)benzene

C24H30O — CID 101132729

IUPAC1-(3,7-dimethyloctoxy)-4-(2-ethynylphenyl)benzene
SMILESC#Cc1ccccc1-c1ccc(OCCC(C)CCCC(C)C)cc1
InChIInChI=1S/C24H30O/c1-5-21-11-6-7-12-24(21)22-13-15-23(16-14-22)25-18-17-20(4)10-8-9-19(2)3/h1,6-7,11-16,19-20H,8-10,17-18H2,2-4H3
InChIKeyJQGUUTYKIWFWSC-UHFFFAOYSA-N
MW334.50 g/mol
LogP6.57
Rot. Bonds9

About 1-(3,7-dimethyloctoxy)-4-(2-ethynylphenyl)benzene

1-(3,7-dimethyloctoxy)-4-(2-ethynylphenyl)benzene (PubChem CID 101132729) has the molecular formula C24H30O and a molecular weight of 334.50 g/mol. Its IUPAC name is 1-(3,7-dimethyloctoxy)-4-(2-ethynylphenyl)benzene.

Molecular Properties

Compound Name1-(3,7-dimethyloctoxy)-4-(2-ethynylphenyl)benzene
PubChem CID101132729
Molecular FormulaC24H30O
Molecular Weight334.50 g/mol
Exact Mass334.23
IUPAC Name1-(3,7-dimethyloctoxy)-4-(2-ethynylphenyl)benzene
SMILESC#Cc1ccccc1-c1ccc(OCCC(C)CCCC(C)C)cc1
InChIInChI=1S/C24H30O/c1-5-21-11-6-7-12-24(21)22-13-15-23(16-14-22)25-18-17-20(4)10-8-9-19(2)3/h1,6-7,11-16,19-20H,8-10,17-18H2,2-4H3
InChIKeyJQGUUTYKIWFWSC-UHFFFAOYSA-N
XLogP6.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 56.57
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-(chloromethyl)-2-[4-(3,7-dimethyloctoxy)phenyl]benzene
CID 18177604
1-(3,7-dimethyloctoxy)-2-ethynyl-4-methoxybenzene
CID 101195403
1-[4-[4-[(3S)-3,7-dimethyloctoxy]phenyl]phenyl]-9,9-dipropylfluorene
CID 162767507
1-(4-methylpentoxy)-4-phenylbenzene
CID 19777688
1-[(3S)-3,7-dimethyloctoxy]-4-isocyanobenzene
CID 102039293
1-(3,7-dimethyloctoxy)-3-(4-methoxyphenyl)benzene
CID 141001120
[3-[4-(3,7-dimethyloctoxy)phenyl]-4-(phosphanylmethyl)phenyl]-methylphosphane
CID 88589671
2-[4-(3,7-dimethyloctoxy)phenyl]terephthalic acid
CID 141048785
1-(3-methylbutoxy)-4-phenylbenzene
CID 91725732
1-methoxy-3-(3,7,11,15-tetramethylhexadecoxy)benzene
CID 141321330
[2,4-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methanol
CID 56940895
3-[15-[4-[4-[15-[3-hydroxy-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]pentadecoxy]phenyl]phenoxy]pentadecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-ol
CID 15487025

Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dimethyloctoxy)-4-(2-ethynylphenyl)benzene?
The IUPAC name of 1-(3,7-dimethyloctoxy)-4-(2-ethynylphenyl)benzene (CID 101132729) is 1-(3,7-dimethyloctoxy)-4-(2-ethynylphenyl)benzene.
What is the SMILES notation for 1-(3,7-dimethyloctoxy)-4-(2-ethynylphenyl)benzene?
The canonical SMILES for 1-(3,7-dimethyloctoxy)-4-(2-ethynylphenyl)benzene is C#Cc1ccccc1-c1ccc(OCCC(C)CCCC(C)C)cc1.
What is the InChIKey of 1-(3,7-dimethyloctoxy)-4-(2-ethynylphenyl)benzene?
The InChIKey is JQGUUTYKIWFWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O/c1-5-21-11-6-7-12-24(21)22-13-15-23(16-14-22)25-18-17-20(4)10-8-9-19(2)3/h1,6-7,11-16,19-20H,8-10,17-18H2,2-4H3.
What are the key properties of 1-(3,7-dimethyloctoxy)-4-(2-ethynylphenyl)benzene?
1-(3,7-dimethyloctoxy)-4-(2-ethynylphenyl)benzene has a molecular weight of 334.50 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethyloctoxy)-4-(2-ethynylphenyl)benzene is sourced from PubChem (CID 101132729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).