1-(3,7-dimethyloctoxy)-2-ethynyl-4-methoxybenzene

C19H28O2 — CID 101195403

IUPAC1-(3,7-dimethyloctoxy)-2-ethynyl-4-methoxybenzene
SMILESC#Cc1cc(OC)ccc1OCCC(C)CCCC(C)C
InChIInChI=1S/C19H28O2/c1-6-17-14-18(20-5)10-11-19(17)21-13-12-16(4)9-7-8-15(2)3/h1,10-11,14-16H,7-9,12-13H2,2-5H3
InChIKeyQLYULMHCWPVHSG-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.91
Rot. Bonds9

About 1-(3,7-dimethyloctoxy)-2-ethynyl-4-methoxybenzene

1-(3,7-dimethyloctoxy)-2-ethynyl-4-methoxybenzene (PubChem CID 101195403) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 1-(3,7-dimethyloctoxy)-2-ethynyl-4-methoxybenzene.

Molecular Properties

Compound Name1-(3,7-dimethyloctoxy)-2-ethynyl-4-methoxybenzene
PubChem CID101195403
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name1-(3,7-dimethyloctoxy)-2-ethynyl-4-methoxybenzene
SMILESC#Cc1cc(OC)ccc1OCCC(C)CCCC(C)C
InChIInChI=1S/C19H28O2/c1-6-17-14-18(20-5)10-11-19(17)21-13-12-16(4)9-7-8-15(2)3/h1,10-11,14-16H,7-9,12-13H2,2-5H3
InChIKeyQLYULMHCWPVHSG-UHFFFAOYSA-N
XLogP4.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-3-(3,7,11,15-tetramethylhexadecoxy)benzene
CID 141321330
6,17,21,32-tetrakis(3,7-dimethyloctoxy)-13,28-dimethoxydecacyclo[18.14.2.02,19.03,16.04,9.05,34.010,15.024,36.025,30.031,35]hexatriaconta-1(35),2,4(9),5,7,10(15),11,13,16,18,20,22,24(36),25(30),26,28,31,33-octadecaene
CID 122375764
1-(3,7-dimethyloctoxy)-4-(2-ethynylphenyl)benzene
CID 101132729
2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene
CID 100942085
2,3,6,7,10,11-hexakis(3,7-dimethyloctoxy)triphenylene
CID 11320772
1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene
CID 163715158
2-ethynyl-1,4-bis[(2S)-2-methylbutoxy]benzene
CID 173221202
1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
CID 98126089
1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride
CID 68520492
[2,4-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methanol
CID 56940895
1-(3,7-dimethyloctoxy)-3-(4-methoxyphenyl)benzene
CID 141001120
N-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline
CID 22974817

Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dimethyloctoxy)-2-ethynyl-4-methoxybenzene?
The IUPAC name of 1-(3,7-dimethyloctoxy)-2-ethynyl-4-methoxybenzene (CID 101195403) is 1-(3,7-dimethyloctoxy)-2-ethynyl-4-methoxybenzene.
What is the SMILES notation for 1-(3,7-dimethyloctoxy)-2-ethynyl-4-methoxybenzene?
The canonical SMILES for 1-(3,7-dimethyloctoxy)-2-ethynyl-4-methoxybenzene is C#Cc1cc(OC)ccc1OCCC(C)CCCC(C)C.
What is the InChIKey of 1-(3,7-dimethyloctoxy)-2-ethynyl-4-methoxybenzene?
The InChIKey is QLYULMHCWPVHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-6-17-14-18(20-5)10-11-19(17)21-13-12-16(4)9-7-8-15(2)3/h1,10-11,14-16H,7-9,12-13H2,2-5H3.
What are the key properties of 1-(3,7-dimethyloctoxy)-2-ethynyl-4-methoxybenzene?
1-(3,7-dimethyloctoxy)-2-ethynyl-4-methoxybenzene has a molecular weight of 288.43 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethyloctoxy)-2-ethynyl-4-methoxybenzene is sourced from PubChem (CID 101195403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).