2-[(1Z)-buta-1,3-dienyl]-1-methyl-3-propan-2-ylbenzene;ethane

C18H30 — CID 142171523

IUPAC2-[(1Z)-buta-1,3-dienyl]-1-methyl-3-propan-2-ylbenzene;ethane
SMILESC=C/C=C\c1c(C)cccc1C(C)C.CC.CC
InChIInChI=1S/C14H18.2C2H6/c1-5-6-9-14-12(4)8-7-10-13(14)11(2)3;2*1-2/h5-11H,1H2,2-4H3;2*1-2H3/b9-6-;;
InChIKeyABKGLZLJVLKBAU-MPTFJDTDSA-N
MW246.44 g/mol
LogP6.37
Rot. Bonds3

About 2-[(1Z)-buta-1,3-dienyl]-1-methyl-3-propan-2-ylbenzene;ethane

2-[(1Z)-buta-1,3-dienyl]-1-methyl-3-propan-2-ylbenzene;ethane (PubChem CID 142171523) has the molecular formula C18H30 and a molecular weight of 246.44 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-1-methyl-3-propan-2-ylbenzene;ethane.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-1-methyl-3-propan-2-ylbenzene;ethane
PubChem CID142171523
Molecular FormulaC18H30
Molecular Weight246.44 g/mol
Exact Mass246.23
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-1-methyl-3-propan-2-ylbenzene;ethane
SMILESC=C/C=C\c1c(C)cccc1C(C)C.CC.CC
InChIInChI=1S/C14H18.2C2H6/c1-5-6-9-14-12(4)8-7-10-13(14)11(2)3;2*1-2/h5-11H,1H2,2-4H3;2*1-2H3/b9-6-;;
InChIKeyABKGLZLJVLKBAU-MPTFJDTDSA-N
XLogP6.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.44
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-6-propan-2-ylphenyl)methanimine
CID 130224626
2-[(1E,3E,5E)-6-(2,6-dimethylphenyl)hexa-1,3,5-trienyl]-1,3-dimethylbenzene
CID 102315083
2,3-bis(ethenyl)-1,4-di(propan-2-yl)benzene
CID 142450771
2-methyl-6-propan-2-ylaniline
CID 162117439
1,3-dimethyl-2-[(Z)-prop-1-enyl]benzene;2-methylpropane
CID 143961291
2-ethenyl-N,N-dimethyl-3-propan-2-ylaniline
CID 166146948
7-[(1Z)-buta-1,3-dienyl]-5,6-dimethyl-8-propan-2-ylquinoline;ethane
CID 143285239
2-[(1Z)-buta-1,3-dienyl]-3-methyl-5-propan-2-ylfuran;ethane
CID 170578717
acetylene;2-ethenyl-1,3-dimethylbenzene
CID 142972019
ethene;methane;2-methyl-1,3-di(propan-2-yl)benzene
CID 142526423
2-methyl-6-propan-2-ylaniline;hydrofluoride
CID 174802119
1,2-dimethyl-3-propan-2-ylbenzene;N-methylmethanamine
CID 143062777

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-1-methyl-3-propan-2-ylbenzene;ethane?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-1-methyl-3-propan-2-ylbenzene;ethane (CID 142171523) is 2-[(1Z)-buta-1,3-dienyl]-1-methyl-3-propan-2-ylbenzene;ethane.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-1-methyl-3-propan-2-ylbenzene;ethane?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-1-methyl-3-propan-2-ylbenzene;ethane is C=C/C=C\c1c(C)cccc1C(C)C.CC.CC.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-1-methyl-3-propan-2-ylbenzene;ethane?
The InChIKey is ABKGLZLJVLKBAU-MPTFJDTDSA-N. The full InChI is InChI=1S/C14H18.2C2H6/c1-5-6-9-14-12(4)8-7-10-13(14)11(2)3;2*1-2/h5-11H,1H2,2-4H3;2*1-2H3/b9-6-;;.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-1-methyl-3-propan-2-ylbenzene;ethane?
2-[(1Z)-buta-1,3-dienyl]-1-methyl-3-propan-2-ylbenzene;ethane has a molecular weight of 246.44 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-1-methyl-3-propan-2-ylbenzene;ethane is sourced from PubChem (CID 142171523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).