1-buta-1,3-dien-2-yl-2-(2-ethylphenyl)benzene;ethane;methane;prop-1-ene

C25H38 — CID 145340026

IUPAC1-buta-1,3-dien-2-yl-2-(2-ethylphenyl)benzene;ethane;methane;prop-1-ene
SMILESC.C.C=CC.C=CC(=C)c1ccccc1-c1ccccc1CC.CC
InChIInChI=1S/C18H18.C3H6.C2H6.2CH4/c1-4-14(3)16-11-8-9-13-18(16)17-12-7-6-10-15(17)5-2;1-3-2;1-2;;/h4,6-13H,1,3,5H2,2H3;3H,1H2,2H3;1-2H3;2*1H4
InChIKeyQPTCPEHMQDOTQL-UHFFFAOYSA-N
MW338.58 g/mol
LogP8.61
Rot. Bonds4

About 1-buta-1,3-dien-2-yl-2-(2-ethylphenyl)benzene;ethane;methane;prop-1-ene

1-buta-1,3-dien-2-yl-2-(2-ethylphenyl)benzene;ethane;methane;prop-1-ene (PubChem CID 145340026) has the molecular formula C25H38 and a molecular weight of 338.58 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yl-2-(2-ethylphenyl)benzene;ethane;methane;prop-1-ene.

Molecular Properties

Compound Name1-buta-1,3-dien-2-yl-2-(2-ethylphenyl)benzene;ethane;methane;prop-1-ene
PubChem CID145340026
Molecular FormulaC25H38
Molecular Weight338.58 g/mol
Exact Mass338.30
IUPAC Name1-buta-1,3-dien-2-yl-2-(2-ethylphenyl)benzene;ethane;methane;prop-1-ene
SMILESC.C.C=CC.C=CC(=C)c1ccccc1-c1ccccc1CC.CC
InChIInChI=1S/C18H18.C3H6.C2H6.2CH4/c1-4-14(3)16-11-8-9-13-18(16)17-12-7-6-10-15(17)5-2;1-3-2;1-2;;/h4,6-13H,1,3,5H2,2H3;3H,1H2,2H3;1-2H3;2*1H4
InChIKeyQPTCPEHMQDOTQL-UHFFFAOYSA-N
XLogP8.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-(2-prop-1-enylphenyl)benzene
CID 91183008
1-ethyl-2-(3-propan-2-ylpenta-2,4-dien-2-yl)benzene
CID 123469974
ethane;bis(1-ethyl-2-phenylbenzene);propane
CID 145452261
1-ethyl-2-pent-1-en-2-ylbenzene
CID 173350978
5-(2-ethylphenyl)benzene-1,3-diol
CID 101302537
carbonic acid;1-ethyl-2-(2-phenylphenyl)benzene
CID 67179432
1-[2-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]ethenamine;ethane;1-ethyl-2-methylbenzene;prop-1-ene
CID 142394723
1,2-diethyl-3-(1-phenylethenyl)benzene
CID 18968379
acetaldehyde;buta-1,3-dien-2-ylbenzene
CID 23325207
1-benzyl-2-(2-ethylphenyl)benzene
CID 20510866
1-ethyl-2-(3-phenylbuta-1,3-dien-2-yl)benzene
CID 22151876
1-ethyl-2-(3-methylocta-1,3-dien-4-yl)benzene
CID 173408887

Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dien-2-yl-2-(2-ethylphenyl)benzene;ethane;methane;prop-1-ene?
The IUPAC name of 1-buta-1,3-dien-2-yl-2-(2-ethylphenyl)benzene;ethane;methane;prop-1-ene (CID 145340026) is 1-buta-1,3-dien-2-yl-2-(2-ethylphenyl)benzene;ethane;methane;prop-1-ene.
What is the SMILES notation for 1-buta-1,3-dien-2-yl-2-(2-ethylphenyl)benzene;ethane;methane;prop-1-ene?
The canonical SMILES for 1-buta-1,3-dien-2-yl-2-(2-ethylphenyl)benzene;ethane;methane;prop-1-ene is C.C.C=CC.C=CC(=C)c1ccccc1-c1ccccc1CC.CC.
What is the InChIKey of 1-buta-1,3-dien-2-yl-2-(2-ethylphenyl)benzene;ethane;methane;prop-1-ene?
The InChIKey is QPTCPEHMQDOTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18.C3H6.C2H6.2CH4/c1-4-14(3)16-11-8-9-13-18(16)17-12-7-6-10-15(17)5-2;1-3-2;1-2;;/h4,6-13H,1,3,5H2,2H3;3H,1H2,2H3;1-2H3;2*1H4.
What are the key properties of 1-buta-1,3-dien-2-yl-2-(2-ethylphenyl)benzene;ethane;methane;prop-1-ene?
1-buta-1,3-dien-2-yl-2-(2-ethylphenyl)benzene;ethane;methane;prop-1-ene has a molecular weight of 338.58 g/mol, XLogP of 8.61, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dien-2-yl-2-(2-ethylphenyl)benzene;ethane;methane;prop-1-ene is sourced from PubChem (CID 145340026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).