1'-(13-butyl-12-propylnonadecan-2-yl)-4-methylspiro[bicyclo[1.1.0]butane-2,3'-cyclopropene]

C33H60 — CID 91216386

IUPAC1'-(13-butyl-12-propylnonadecan-2-yl)-4-methylspiro[bicyclo[1.1.0]butane-2,3'-cyclopropene]
SMILESCCCCCCC(CCCC)C(CCC)CCCCCCCCCC(C)C1=CC12C1C(C)C12
InChIInChI=1S/C33H60/c1-6-9-11-18-24-29(22-10-7-2)28(20-8-3)23-19-16-14-12-13-15-17-21-26(4)30-25-33(30)31-27(5)32(31)33/h25-29,31-32H,6-24H2,1-5H3
InChIKeyGLZOFHHLWIVBML-UHFFFAOYSA-N
MW456.84 g/mol
LogP11.15
Rot. Bonds22

About 1'-(13-butyl-12-propylnonadecan-2-yl)-4-methylspiro[bicyclo[1.1.0]butane-2,3'-cyclopropene]

1'-(13-butyl-12-propylnonadecan-2-yl)-4-methylspiro[bicyclo[1.1.0]butane-2,3'-cyclopropene] (PubChem CID 91216386) has the molecular formula C33H60 and a molecular weight of 456.84 g/mol. Its IUPAC name is 1'-(13-butyl-12-propylnonadecan-2-yl)-4-methylspiro[bicyclo[1.1.0]butane-2,3'-cyclopropene].

Molecular Properties

Compound Name1'-(13-butyl-12-propylnonadecan-2-yl)-4-methylspiro[bicyclo[1.1.0]butane-2,3'-cyclopropene]
PubChem CID91216386
Molecular FormulaC33H60
Molecular Weight456.84 g/mol
Exact Mass456.47
IUPAC Name1'-(13-butyl-12-propylnonadecan-2-yl)-4-methylspiro[bicyclo[1.1.0]butane-2,3'-cyclopropene]
SMILESCCCCCCC(CCCC)C(CCC)CCCCCCCCCC(C)C1=CC12C1C(C)C12
InChIInChI=1S/C33H60/c1-6-9-11-18-24-29(22-10-7-2)28(20-8-3)23-19-16-14-12-13-15-17-21-26(4)30-25-33(30)31-27(5)32(31)33/h25-29,31-32H,6-24H2,1-5H3
InChIKeyGLZOFHHLWIVBML-UHFFFAOYSA-N
XLogP11.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.84
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1'-(13-butyl-12-propylnonadecan-2-yl)-4-methylspiro[bicyclo[1.1.0]butane-2,3'-cyclopropene] with MolForge

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Related Compounds

Casbene
CID 5280437
Somaliensene A
CID 139589960
Pacificin I
CID 21574270
(-)-Casbene
CID 5316105
3,7,11,15,15-Pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene
CID 439496
Macrophomene
CID 165368626
Clavaphyllene
CID 102190386
(1R,9S,11R)-11-(4,8-dimethylnona-3,7-dienyl)-4,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
CID 139583648
Xeniaphyllene
CID 163285723
3,7,11,15,15-Pentamethylbicyclo(12.1.0)pentadeca-2,6,10-triene
CID 6450251
(1S)-2-cyclohexyl-1-fluoro-3-methyl-2-(2-methylprop-1-enyl)bicyclo[1.1.0]butane
CID 70882818
2,4-Diethyl-3-(2-fluoro-2-methylhex-4-enyl)-9-(1-fluoro-2-methylpropan-2-yl)-12-methyltetracyclo[12.1.0.02,15.06,8]pentadec-5-ene
CID 123299436

Frequently Asked Questions

What is the IUPAC name of 1'-(13-butyl-12-propylnonadecan-2-yl)-4-methylspiro[bicyclo[1.1.0]butane-2,3'-cyclopropene]?
The IUPAC name of 1'-(13-butyl-12-propylnonadecan-2-yl)-4-methylspiro[bicyclo[1.1.0]butane-2,3'-cyclopropene] (CID 91216386) is 1'-(13-butyl-12-propylnonadecan-2-yl)-4-methylspiro[bicyclo[1.1.0]butane-2,3'-cyclopropene].
What is the SMILES notation for 1'-(13-butyl-12-propylnonadecan-2-yl)-4-methylspiro[bicyclo[1.1.0]butane-2,3'-cyclopropene]?
The canonical SMILES for 1'-(13-butyl-12-propylnonadecan-2-yl)-4-methylspiro[bicyclo[1.1.0]butane-2,3'-cyclopropene] is CCCCCCC(CCCC)C(CCC)CCCCCCCCCC(C)C1=CC12C1C(C)C12.
What is the InChIKey of 1'-(13-butyl-12-propylnonadecan-2-yl)-4-methylspiro[bicyclo[1.1.0]butane-2,3'-cyclopropene]?
The InChIKey is GLZOFHHLWIVBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60/c1-6-9-11-18-24-29(22-10-7-2)28(20-8-3)23-19-16-14-12-13-15-17-21-26(4)30-25-33(30)31-27(5)32(31)33/h25-29,31-32H,6-24H2,1-5H3.
What are the key properties of 1'-(13-butyl-12-propylnonadecan-2-yl)-4-methylspiro[bicyclo[1.1.0]butane-2,3'-cyclopropene]?
1'-(13-butyl-12-propylnonadecan-2-yl)-4-methylspiro[bicyclo[1.1.0]butane-2,3'-cyclopropene] has a molecular weight of 456.84 g/mol, XLogP of 11.15, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(13-butyl-12-propylnonadecan-2-yl)-4-methylspiro[bicyclo[1.1.0]butane-2,3'-cyclopropene] is sourced from PubChem (CID 91216386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).