butane;2-methylbuta-1,3-diene;1-methyl-4-[1-(1-methylcyclohexyl)ethenyl]benzene

C25H40 — CID 142529024

IUPACbutane;2-methylbuta-1,3-diene;1-methyl-4-[1-(1-methylcyclohexyl)ethenyl]benzene
SMILESC=C(c1ccc(C)cc1)C1(C)CCCCC1.C=CC(=C)C.CCCC
InChIInChI=1S/C16H22.C5H8.C4H10/c1-13-7-9-15(10-8-13)14(2)16(3)11-5-4-6-12-16;1-4-5(2)3;1-3-4-2/h7-10H,2,4-6,11-12H2,1,3H3;4H,1-2H2,3H3;3-4H2,1-2H3
InChIKeyKSFLLIQYQWOLCI-UHFFFAOYSA-N
MW340.60 g/mol
LogP8.53
Rot. Bonds4

About butane;2-methylbuta-1,3-diene;1-methyl-4-[1-(1-methylcyclohexyl)ethenyl]benzene

butane;2-methylbuta-1,3-diene;1-methyl-4-[1-(1-methylcyclohexyl)ethenyl]benzene (PubChem CID 142529024) has the molecular formula C25H40 and a molecular weight of 340.60 g/mol. Its IUPAC name is butane;2-methylbuta-1,3-diene;1-methyl-4-[1-(1-methylcyclohexyl)ethenyl]benzene.

Molecular Properties

Compound Namebutane;2-methylbuta-1,3-diene;1-methyl-4-[1-(1-methylcyclohexyl)ethenyl]benzene
PubChem CID142529024
Molecular FormulaC25H40
Molecular Weight340.60 g/mol
Exact Mass340.31
IUPAC Namebutane;2-methylbuta-1,3-diene;1-methyl-4-[1-(1-methylcyclohexyl)ethenyl]benzene
SMILESC=C(c1ccc(C)cc1)C1(C)CCCCC1.C=CC(=C)C.CCCC
InChIInChI=1S/C16H22.C5H8.C4H10/c1-13-7-9-15(10-8-13)14(2)16(3)11-5-4-6-12-16;1-4-5(2)3;1-3-4-2/h7-10H,2,4-6,11-12H2,1,3H3;4H,1-2H2,3H3;3-4H2,1-2H3
InChIKeyKSFLLIQYQWOLCI-UHFFFAOYSA-N
XLogP8.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.60
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;2-methylbuta-1,3-diene;1-methyl-4-[1-(1-methylcyclohexyl)ethenyl]benzene?
The IUPAC name of butane;2-methylbuta-1,3-diene;1-methyl-4-[1-(1-methylcyclohexyl)ethenyl]benzene (CID 142529024) is butane;2-methylbuta-1,3-diene;1-methyl-4-[1-(1-methylcyclohexyl)ethenyl]benzene.
What is the SMILES notation for butane;2-methylbuta-1,3-diene;1-methyl-4-[1-(1-methylcyclohexyl)ethenyl]benzene?
The canonical SMILES for butane;2-methylbuta-1,3-diene;1-methyl-4-[1-(1-methylcyclohexyl)ethenyl]benzene is C=C(c1ccc(C)cc1)C1(C)CCCCC1.C=CC(=C)C.CCCC.
What is the InChIKey of butane;2-methylbuta-1,3-diene;1-methyl-4-[1-(1-methylcyclohexyl)ethenyl]benzene?
The InChIKey is KSFLLIQYQWOLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22.C5H8.C4H10/c1-13-7-9-15(10-8-13)14(2)16(3)11-5-4-6-12-16;1-4-5(2)3;1-3-4-2/h7-10H,2,4-6,11-12H2,1,3H3;4H,1-2H2,3H3;3-4H2,1-2H3.
What are the key properties of butane;2-methylbuta-1,3-diene;1-methyl-4-[1-(1-methylcyclohexyl)ethenyl]benzene?
butane;2-methylbuta-1,3-diene;1-methyl-4-[1-(1-methylcyclohexyl)ethenyl]benzene has a molecular weight of 340.60 g/mol, XLogP of 8.53, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-methylbuta-1,3-diene;1-methyl-4-[1-(1-methylcyclohexyl)ethenyl]benzene is sourced from PubChem (CID 142529024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).