1-but-2-en-2-yl-1-(1-cyclopropylidene-3-methylhepta-3,6-dienyl)-2-methylcyclopropane

C19H28 — CID 57161573

IUPAC1-but-2-en-2-yl-1-(1-cyclopropylidene-3-methylhepta-3,6-dienyl)-2-methylcyclopropane
SMILESC=CCC=C(C)CC(=C1CC1)C1(C(C)=CC)CC1C
InChIInChI=1S/C19H28/c1-6-8-9-14(3)12-18(17-10-11-17)19(13-16(19)5)15(4)7-2/h6-7,9,16H,1,8,10-13H2,2-5H3
InChIKeyZBFYPMCMYXXCKH-UHFFFAOYSA-N
MW256.43 g/mol
LogP5.98
Rot. Bonds6

About 1-but-2-en-2-yl-1-(1-cyclopropylidene-3-methylhepta-3,6-dienyl)-2-methylcyclopropane

1-but-2-en-2-yl-1-(1-cyclopropylidene-3-methylhepta-3,6-dienyl)-2-methylcyclopropane (PubChem CID 57161573) has the molecular formula C19H28 and a molecular weight of 256.43 g/mol. Its IUPAC name is 1-but-2-en-2-yl-1-(1-cyclopropylidene-3-methylhepta-3,6-dienyl)-2-methylcyclopropane.

Molecular Properties

Compound Name1-but-2-en-2-yl-1-(1-cyclopropylidene-3-methylhepta-3,6-dienyl)-2-methylcyclopropane
PubChem CID57161573
Molecular FormulaC19H28
Molecular Weight256.43 g/mol
Exact Mass256.22
IUPAC Name1-but-2-en-2-yl-1-(1-cyclopropylidene-3-methylhepta-3,6-dienyl)-2-methylcyclopropane
SMILESC=CCC=C(C)CC(=C1CC1)C1(C(C)=CC)CC1C
InChIInChI=1S/C19H28/c1-6-8-9-14(3)12-18(17-10-11-17)19(13-16(19)5)15(4)7-2/h6-7,9,16H,1,8,10-13H2,2-5H3
InChIKeyZBFYPMCMYXXCKH-UHFFFAOYSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-en-2-yl-1-(1-cyclopropylidene-3-methylhepta-3,6-dienyl)-2-methylcyclopropane?
The IUPAC name of 1-but-2-en-2-yl-1-(1-cyclopropylidene-3-methylhepta-3,6-dienyl)-2-methylcyclopropane (CID 57161573) is 1-but-2-en-2-yl-1-(1-cyclopropylidene-3-methylhepta-3,6-dienyl)-2-methylcyclopropane.
What is the SMILES notation for 1-but-2-en-2-yl-1-(1-cyclopropylidene-3-methylhepta-3,6-dienyl)-2-methylcyclopropane?
The canonical SMILES for 1-but-2-en-2-yl-1-(1-cyclopropylidene-3-methylhepta-3,6-dienyl)-2-methylcyclopropane is C=CCC=C(C)CC(=C1CC1)C1(C(C)=CC)CC1C.
What is the InChIKey of 1-but-2-en-2-yl-1-(1-cyclopropylidene-3-methylhepta-3,6-dienyl)-2-methylcyclopropane?
The InChIKey is ZBFYPMCMYXXCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28/c1-6-8-9-14(3)12-18(17-10-11-17)19(13-16(19)5)15(4)7-2/h6-7,9,16H,1,8,10-13H2,2-5H3.
What are the key properties of 1-but-2-en-2-yl-1-(1-cyclopropylidene-3-methylhepta-3,6-dienyl)-2-methylcyclopropane?
1-but-2-en-2-yl-1-(1-cyclopropylidene-3-methylhepta-3,6-dienyl)-2-methylcyclopropane has a molecular weight of 256.43 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-en-2-yl-1-(1-cyclopropylidene-3-methylhepta-3,6-dienyl)-2-methylcyclopropane is sourced from PubChem (CID 57161573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).