5-decoxy-1,2,3-trimethylbenzene;1-methyl-4-prop-1-ynylbenzene

C29H42O — CID 162161210

IUPAC5-decoxy-1,2,3-trimethylbenzene;1-methyl-4-prop-1-ynylbenzene
SMILESCC#Cc1ccc(C)cc1.CCCCCCCCCCOc1cc(C)c(C)c(C)c1
InChIInChI=1S/C19H32O.C10H10/c1-5-6-7-8-9-10-11-12-13-20-19-14-16(2)18(4)17(3)15-19;1-3-4-10-7-5-9(2)6-8-10/h14-15H,5-13H2,1-4H3;5-8H,1-2H3
InChIKeyZMMWHBAYIVTKAE-UHFFFAOYSA-N
MW406.65 g/mol
LogP8.50
Rot. Bonds10

About 5-decoxy-1,2,3-trimethylbenzene;1-methyl-4-prop-1-ynylbenzene

5-decoxy-1,2,3-trimethylbenzene;1-methyl-4-prop-1-ynylbenzene (PubChem CID 162161210) has the molecular formula C29H42O and a molecular weight of 406.65 g/mol. Its IUPAC name is 5-decoxy-1,2,3-trimethylbenzene;1-methyl-4-prop-1-ynylbenzene.

Molecular Properties

Compound Name5-decoxy-1,2,3-trimethylbenzene;1-methyl-4-prop-1-ynylbenzene
PubChem CID162161210
Molecular FormulaC29H42O
Molecular Weight406.65 g/mol
Exact Mass406.32
IUPAC Name5-decoxy-1,2,3-trimethylbenzene;1-methyl-4-prop-1-ynylbenzene
SMILESCC#Cc1ccc(C)cc1.CCCCCCCCCCOc1cc(C)c(C)c(C)c1
InChIInChI=1S/C19H32O.C10H10/c1-5-6-7-8-9-10-11-12-13-20-19-14-16(2)18(4)17(3)15-19;1-3-4-10-7-5-9(2)6-8-10/h14-15H,5-13H2,1-4H3;5-8H,1-2H3
InChIKeyZMMWHBAYIVTKAE-UHFFFAOYSA-N
XLogP8.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.65
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene
CID 10429384
N-(4-hexoxyphenyl)-4-prop-1-ynyl-N-(4-prop-1-ynylphenyl)aniline
CID 118283118
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
ethane;formic acid;1-hexoxy-4-[2-(4-methylphenyl)ethynyl]benzene
CID 154693915
1-decoxy-4-methylbenzene;hexadeca-2,4,6,8,10,12,14-heptayne;molecular hydrogen;hydrate
CID 159488008
1,5-dihexoxy-2,3-dimethylbenzene
CID 23531654
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987

Frequently Asked Questions

What is the IUPAC name of 5-decoxy-1,2,3-trimethylbenzene;1-methyl-4-prop-1-ynylbenzene?
The IUPAC name of 5-decoxy-1,2,3-trimethylbenzene;1-methyl-4-prop-1-ynylbenzene (CID 162161210) is 5-decoxy-1,2,3-trimethylbenzene;1-methyl-4-prop-1-ynylbenzene.
What is the SMILES notation for 5-decoxy-1,2,3-trimethylbenzene;1-methyl-4-prop-1-ynylbenzene?
The canonical SMILES for 5-decoxy-1,2,3-trimethylbenzene;1-methyl-4-prop-1-ynylbenzene is CC#Cc1ccc(C)cc1.CCCCCCCCCCOc1cc(C)c(C)c(C)c1.
What is the InChIKey of 5-decoxy-1,2,3-trimethylbenzene;1-methyl-4-prop-1-ynylbenzene?
The InChIKey is ZMMWHBAYIVTKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O.C10H10/c1-5-6-7-8-9-10-11-12-13-20-19-14-16(2)18(4)17(3)15-19;1-3-4-10-7-5-9(2)6-8-10/h14-15H,5-13H2,1-4H3;5-8H,1-2H3.
What are the key properties of 5-decoxy-1,2,3-trimethylbenzene;1-methyl-4-prop-1-ynylbenzene?
5-decoxy-1,2,3-trimethylbenzene;1-methyl-4-prop-1-ynylbenzene has a molecular weight of 406.65 g/mol, XLogP of 8.50, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decoxy-1,2,3-trimethylbenzene;1-methyl-4-prop-1-ynylbenzene is sourced from PubChem (CID 162161210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).