1-[(3Z)-3-(4-tert-butylphenyl)penta-1,3-dien-2-yl]-2,4-dimethylbenzene;but-1-yne;ethane

C29H40 — CID 144777957

IUPAC1-[(3Z)-3-(4-tert-butylphenyl)penta-1,3-dien-2-yl]-2,4-dimethylbenzene;but-1-yne;ethane
SMILESC#CCC.C=C(/C(=C\C)c1ccc(C(C)(C)C)cc1)c1ccc(C)cc1C.CC
InChIInChI=1S/C23H28.C4H6.C2H6/c1-8-21(18(4)22-14-9-16(2)15-17(22)3)19-10-12-20(13-11-19)23(5,6)7;1-3-4-2;1-2/h8-15H,4H2,1-3,5-7H3;1H,4H2,2H3;1-2H3/b21-8+;;
InChIKeyKMKDDGPOKCWHMP-NKKZPMODSA-N
MW388.64 g/mol
LogP8.77
Rot. Bonds3

About 1-[(3Z)-3-(4-tert-butylphenyl)penta-1,3-dien-2-yl]-2,4-dimethylbenzene;but-1-yne;ethane

1-[(3Z)-3-(4-tert-butylphenyl)penta-1,3-dien-2-yl]-2,4-dimethylbenzene;but-1-yne;ethane (PubChem CID 144777957) has the molecular formula C29H40 and a molecular weight of 388.64 g/mol. Its IUPAC name is 1-[(3Z)-3-(4-tert-butylphenyl)penta-1,3-dien-2-yl]-2,4-dimethylbenzene;but-1-yne;ethane.

Molecular Properties

Compound Name1-[(3Z)-3-(4-tert-butylphenyl)penta-1,3-dien-2-yl]-2,4-dimethylbenzene;but-1-yne;ethane
PubChem CID144777957
Molecular FormulaC29H40
Molecular Weight388.64 g/mol
Exact Mass388.31
IUPAC Name1-[(3Z)-3-(4-tert-butylphenyl)penta-1,3-dien-2-yl]-2,4-dimethylbenzene;but-1-yne;ethane
SMILESC#CCC.C=C(/C(=C\C)c1ccc(C(C)(C)C)cc1)c1ccc(C)cc1C.CC
InChIInChI=1S/C23H28.C4H6.C2H6/c1-8-21(18(4)22-14-9-16(2)15-17(22)3)19-10-12-20(13-11-19)23(5,6)7;1-3-4-2;1-2/h8-15H,4H2,1-3,5-7H3;1H,4H2,2H3;1-2H3/b21-8+;;
InChIKeyKMKDDGPOKCWHMP-NKKZPMODSA-N
XLogP8.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-3-(4-tert-butylphenyl)penta-1,3-dien-2-yl]-2,4-dimethylbenzene;but-1-yne;ethane?
The IUPAC name of 1-[(3Z)-3-(4-tert-butylphenyl)penta-1,3-dien-2-yl]-2,4-dimethylbenzene;but-1-yne;ethane (CID 144777957) is 1-[(3Z)-3-(4-tert-butylphenyl)penta-1,3-dien-2-yl]-2,4-dimethylbenzene;but-1-yne;ethane.
What is the SMILES notation for 1-[(3Z)-3-(4-tert-butylphenyl)penta-1,3-dien-2-yl]-2,4-dimethylbenzene;but-1-yne;ethane?
The canonical SMILES for 1-[(3Z)-3-(4-tert-butylphenyl)penta-1,3-dien-2-yl]-2,4-dimethylbenzene;but-1-yne;ethane is C#CCC.C=C(/C(=C\C)c1ccc(C(C)(C)C)cc1)c1ccc(C)cc1C.CC.
What is the InChIKey of 1-[(3Z)-3-(4-tert-butylphenyl)penta-1,3-dien-2-yl]-2,4-dimethylbenzene;but-1-yne;ethane?
The InChIKey is KMKDDGPOKCWHMP-NKKZPMODSA-N. The full InChI is InChI=1S/C23H28.C4H6.C2H6/c1-8-21(18(4)22-14-9-16(2)15-17(22)3)19-10-12-20(13-11-19)23(5,6)7;1-3-4-2;1-2/h8-15H,4H2,1-3,5-7H3;1H,4H2,2H3;1-2H3/b21-8+;;.
What are the key properties of 1-[(3Z)-3-(4-tert-butylphenyl)penta-1,3-dien-2-yl]-2,4-dimethylbenzene;but-1-yne;ethane?
1-[(3Z)-3-(4-tert-butylphenyl)penta-1,3-dien-2-yl]-2,4-dimethylbenzene;but-1-yne;ethane has a molecular weight of 388.64 g/mol, XLogP of 8.77, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-3-(4-tert-butylphenyl)penta-1,3-dien-2-yl]-2,4-dimethylbenzene;but-1-yne;ethane is sourced from PubChem (CID 144777957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).