4-but-3-enyl-1-ethyl-2-methylbenzene;3,3-dimethylhexane;ethane

C27H54 — CID 170590592

IUPAC4-but-3-enyl-1-ethyl-2-methylbenzene;3,3-dimethylhexane;ethane
SMILESC=CCCc1ccc(CC)c(C)c1.CC.CC.CC.CCCC(C)(C)CC
InChIInChI=1S/C13H18.C8H18.3C2H6/c1-4-6-7-12-8-9-13(5-2)11(3)10-12;1-5-7-8(3,4)6-2;3*1-2/h4,8-10H,1,5-7H2,2-3H3;5-7H2,1-4H3;3*1-2H3
InChIKeyMRLOFTFKERCLDN-UHFFFAOYSA-N
MW378.73 g/mol
LogP9.98
Rot. Bonds7

About 4-but-3-enyl-1-ethyl-2-methylbenzene;3,3-dimethylhexane;ethane

4-but-3-enyl-1-ethyl-2-methylbenzene;3,3-dimethylhexane;ethane (PubChem CID 170590592) has the molecular formula C27H54 and a molecular weight of 378.73 g/mol. Its IUPAC name is 4-but-3-enyl-1-ethyl-2-methylbenzene;3,3-dimethylhexane;ethane.

Molecular Properties

Compound Name4-but-3-enyl-1-ethyl-2-methylbenzene;3,3-dimethylhexane;ethane
PubChem CID170590592
Molecular FormulaC27H54
Molecular Weight378.73 g/mol
Exact Mass378.42
IUPAC Name4-but-3-enyl-1-ethyl-2-methylbenzene;3,3-dimethylhexane;ethane
SMILESC=CCCc1ccc(CC)c(C)c1.CC.CC.CC.CCCC(C)(C)CC
InChIInChI=1S/C13H18.C8H18.3C2H6/c1-4-6-7-12-8-9-13(5-2)11(3)10-12;1-5-7-8(3,4)6-2;3*1-2/h4,8-10H,1,5-7H2,2-3H3;5-7H2,1-4H3;3*1-2H3
InChIKeyMRLOFTFKERCLDN-UHFFFAOYSA-N
XLogP9.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.73
LogP ≤ 59.98
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 4-but-3-enyl-1-ethyl-2-methylbenzene;3,3-dimethylhexane;ethane?
The IUPAC name of 4-but-3-enyl-1-ethyl-2-methylbenzene;3,3-dimethylhexane;ethane (CID 170590592) is 4-but-3-enyl-1-ethyl-2-methylbenzene;3,3-dimethylhexane;ethane.
What is the SMILES notation for 4-but-3-enyl-1-ethyl-2-methylbenzene;3,3-dimethylhexane;ethane?
The canonical SMILES for 4-but-3-enyl-1-ethyl-2-methylbenzene;3,3-dimethylhexane;ethane is C=CCCc1ccc(CC)c(C)c1.CC.CC.CC.CCCC(C)(C)CC.
What is the InChIKey of 4-but-3-enyl-1-ethyl-2-methylbenzene;3,3-dimethylhexane;ethane?
The InChIKey is MRLOFTFKERCLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18.C8H18.3C2H6/c1-4-6-7-12-8-9-13(5-2)11(3)10-12;1-5-7-8(3,4)6-2;3*1-2/h4,8-10H,1,5-7H2,2-3H3;5-7H2,1-4H3;3*1-2H3.
What are the key properties of 4-but-3-enyl-1-ethyl-2-methylbenzene;3,3-dimethylhexane;ethane?
4-but-3-enyl-1-ethyl-2-methylbenzene;3,3-dimethylhexane;ethane has a molecular weight of 378.73 g/mol, XLogP of 9.98, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-1-ethyl-2-methylbenzene;3,3-dimethylhexane;ethane is sourced from PubChem (CID 170590592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).