2-(7-methoxydodec-3-yn-2-yl)-1,4-dimethyl-3-prop-2-enylbenzene

C24H36O — CID 157251866

IUPAC2-(7-methoxydodec-3-yn-2-yl)-1,4-dimethyl-3-prop-2-enylbenzene
SMILESC=CCc1c(C)ccc(C)c1C(C)C#CCCC(CCCCC)OC
InChIInChI=1S/C24H36O/c1-7-9-10-15-22(25-6)16-12-11-14-20(4)24-21(5)18-17-19(3)23(24)13-8-2/h8,17-18,20,22H,2,7,9-10,12-13,15-16H2,1,3-6H3
InChIKeyGJUIMMZFIXWBHU-UHFFFAOYSA-N
MW340.55 g/mol
LogP6.51
Rot. Bonds10

About 2-(7-methoxydodec-3-yn-2-yl)-1,4-dimethyl-3-prop-2-enylbenzene

2-(7-methoxydodec-3-yn-2-yl)-1,4-dimethyl-3-prop-2-enylbenzene (PubChem CID 157251866) has the molecular formula C24H36O and a molecular weight of 340.55 g/mol. Its IUPAC name is 2-(7-methoxydodec-3-yn-2-yl)-1,4-dimethyl-3-prop-2-enylbenzene.

Molecular Properties

Compound Name2-(7-methoxydodec-3-yn-2-yl)-1,4-dimethyl-3-prop-2-enylbenzene
PubChem CID157251866
Molecular FormulaC24H36O
Molecular Weight340.55 g/mol
Exact Mass340.28
IUPAC Name2-(7-methoxydodec-3-yn-2-yl)-1,4-dimethyl-3-prop-2-enylbenzene
SMILESC=CCc1c(C)ccc(C)c1C(C)C#CCCC(CCCCC)OC
InChIInChI=1S/C24H36O/c1-7-9-10-15-22(25-6)16-12-11-14-20(4)24-21(5)18-17-19(3)23(24)13-8-2/h8,17-18,20,22H,2,7,9-10,12-13,15-16H2,1,3-6H3
InChIKeyGJUIMMZFIXWBHU-UHFFFAOYSA-N
XLogP6.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium
CID 147024301
6-methyl-1-(3-methyl-2-prop-2-enylphenyl)undec-2-yn-1-ol
CID 20743127
tert-butyl-dimethyl-[(1S,6S)-1-(3-methyl-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-ynoxy]silane
CID 59906212
(6S)-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-6-ol
CID 142989068
4-methoxynon-1-ene
CID 13284925
(1S,6S)-1-[3-[(4-methoxyphenyl)methoxy]-2-prop-2-enylphenyl]-6-phenylmethoxyundec-2-yn-1-ol
CID 56640235
(6S)-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yne-1,6-diol
CID 137451301
(5S)-5-methoxyundecane
CID 118889956
2-iodo-1,4-dimethyl-3-prop-2-enylbenzene
CID 129267605
1,3-dimethoxypentadec-8-ynylbenzene
CID 90962024
(4S,6R)-6-methoxydodec-1-en-4-ol
CID 11095973
2-butyl-1-methyl-3-prop-2-enylbenzene
CID 173148760

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxydodec-3-yn-2-yl)-1,4-dimethyl-3-prop-2-enylbenzene?
The IUPAC name of 2-(7-methoxydodec-3-yn-2-yl)-1,4-dimethyl-3-prop-2-enylbenzene (CID 157251866) is 2-(7-methoxydodec-3-yn-2-yl)-1,4-dimethyl-3-prop-2-enylbenzene.
What is the SMILES notation for 2-(7-methoxydodec-3-yn-2-yl)-1,4-dimethyl-3-prop-2-enylbenzene?
The canonical SMILES for 2-(7-methoxydodec-3-yn-2-yl)-1,4-dimethyl-3-prop-2-enylbenzene is C=CCc1c(C)ccc(C)c1C(C)C#CCCC(CCCCC)OC.
What is the InChIKey of 2-(7-methoxydodec-3-yn-2-yl)-1,4-dimethyl-3-prop-2-enylbenzene?
The InChIKey is GJUIMMZFIXWBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O/c1-7-9-10-15-22(25-6)16-12-11-14-20(4)24-21(5)18-17-19(3)23(24)13-8-2/h8,17-18,20,22H,2,7,9-10,12-13,15-16H2,1,3-6H3.
What are the key properties of 2-(7-methoxydodec-3-yn-2-yl)-1,4-dimethyl-3-prop-2-enylbenzene?
2-(7-methoxydodec-3-yn-2-yl)-1,4-dimethyl-3-prop-2-enylbenzene has a molecular weight of 340.55 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxydodec-3-yn-2-yl)-1,4-dimethyl-3-prop-2-enylbenzene is sourced from PubChem (CID 157251866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).