1,3-dimethyl-4-(1-phenylethenyl)-2-propylbenzene;prop-1-yne

C22H26 — CID 144558671

IUPAC1,3-dimethyl-4-(1-phenylethenyl)-2-propylbenzene;prop-1-yne
SMILESC#CC.C=C(c1ccccc1)c1ccc(C)c(CCC)c1C
InChIInChI=1S/C19H22.C3H4/c1-5-9-18-14(2)12-13-19(16(18)4)15(3)17-10-7-6-8-11-17;1-3-2/h6-8,10-13H,3,5,9H2,1-2,4H3;1H,2H3
InChIKeyFQDAUCOBSJONSM-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.96
Rot. Bonds4

About 1,3-dimethyl-4-(1-phenylethenyl)-2-propylbenzene;prop-1-yne

1,3-dimethyl-4-(1-phenylethenyl)-2-propylbenzene;prop-1-yne (PubChem CID 144558671) has the molecular formula C22H26 and a molecular weight of 290.45 g/mol. Its IUPAC name is 1,3-dimethyl-4-(1-phenylethenyl)-2-propylbenzene;prop-1-yne.

Molecular Properties

Compound Name1,3-dimethyl-4-(1-phenylethenyl)-2-propylbenzene;prop-1-yne
PubChem CID144558671
Molecular FormulaC22H26
Molecular Weight290.45 g/mol
Exact Mass290.20
IUPAC Name1,3-dimethyl-4-(1-phenylethenyl)-2-propylbenzene;prop-1-yne
SMILESC#CC.C=C(c1ccccc1)c1ccc(C)c(CCC)c1C
InChIInChI=1S/C19H22.C3H4/c1-5-9-18-14(2)12-13-19(16(18)4)15(3)17-10-7-6-8-11-17;1-3-2/h6-8,10-13H,3,5,9H2,1-2,4H3;1H,2H3
InChIKeyFQDAUCOBSJONSM-UHFFFAOYSA-N
XLogP5.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-2-propylbenzene;prop-1-yne
CID 143326143
1,3-dimethyl-4-(1-phenylethenyl)-2-prop-1-en-2-ylbenzene
CID 144558662
1,2,3,4-tetramethyl-5-(1-phenylethenyl)benzene
CID 4285324
(2-amino-3,4-dipropylphenyl)-phenylmethanone
CID 154351124
2-ethyl-1,3-dimethyl-4-prop-1-en-2-ylbenzene
CID 143363973
1,2-diethyl-3-(1-phenylethenyl)benzene
CID 18968379
mercury(1+);1-phenylethenylbenzene;chloride
CID 171374959
N-ethyl-2-(1-phenylethenyl)benzenecarbothioamide
CID 177480186
ethoxyethane;1-phenylethenylbenzene
CID 69353422
1-ethoxy-2-(1-phenylethenyl)benzene
CID 162347910
3,4-dimethyl-2-propylbenzamide
CID 154390636
4-methyl-3-(1-phenylethenyl)pyridine
CID 142303241

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-(1-phenylethenyl)-2-propylbenzene;prop-1-yne?
The IUPAC name of 1,3-dimethyl-4-(1-phenylethenyl)-2-propylbenzene;prop-1-yne (CID 144558671) is 1,3-dimethyl-4-(1-phenylethenyl)-2-propylbenzene;prop-1-yne.
What is the SMILES notation for 1,3-dimethyl-4-(1-phenylethenyl)-2-propylbenzene;prop-1-yne?
The canonical SMILES for 1,3-dimethyl-4-(1-phenylethenyl)-2-propylbenzene;prop-1-yne is C#CC.C=C(c1ccccc1)c1ccc(C)c(CCC)c1C.
What is the InChIKey of 1,3-dimethyl-4-(1-phenylethenyl)-2-propylbenzene;prop-1-yne?
The InChIKey is FQDAUCOBSJONSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22.C3H4/c1-5-9-18-14(2)12-13-19(16(18)4)15(3)17-10-7-6-8-11-17;1-3-2/h6-8,10-13H,3,5,9H2,1-2,4H3;1H,2H3.
What are the key properties of 1,3-dimethyl-4-(1-phenylethenyl)-2-propylbenzene;prop-1-yne?
1,3-dimethyl-4-(1-phenylethenyl)-2-propylbenzene;prop-1-yne has a molecular weight of 290.45 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-(1-phenylethenyl)-2-propylbenzene;prop-1-yne is sourced from PubChem (CID 144558671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).