1,2-bis(prop-1-en-2-yl)benzene;ethane;(5E)-1-(4-ethenylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene

C40H62 — CID 145429007

IUPAC1,2-bis(prop-1-en-2-yl)benzene;ethane;(5E)-1-(4-ethenylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene
SMILESC=C(C)c1ccccc1C(=C)C.C=Cc1ccc(C2=CCC(C)(CC)/C(=C\CC)C2(C)C)cc1.CC.CC.CC
InChIInChI=1S/C22H30.C12H14.3C2H6/c1-7-10-20-21(4,5)19(15-16-22(20,6)9-3)18-13-11-17(8-2)12-14-18;1-9(2)11-7-5-6-8-12(11)10(3)4;3*1-2/h8,10-15H,2,7,9,16H2,1,3-6H3;5-8H,1,3H2,2,4H3;3*1-2H3/b20-10-;;;;
InChIKeyOXLPCTTXLITPHD-KDNVCSPFSA-N
MW542.94 g/mol
LogP13.73
Rot. Bonds6

About 1,2-bis(prop-1-en-2-yl)benzene;ethane;(5E)-1-(4-ethenylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene

1,2-bis(prop-1-en-2-yl)benzene;ethane;(5E)-1-(4-ethenylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene (PubChem CID 145429007) has the molecular formula C40H62 and a molecular weight of 542.94 g/mol. Its IUPAC name is 1,2-bis(prop-1-en-2-yl)benzene;ethane;(5E)-1-(4-ethenylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene.

Molecular Properties

Compound Name1,2-bis(prop-1-en-2-yl)benzene;ethane;(5E)-1-(4-ethenylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene
PubChem CID145429007
Molecular FormulaC40H62
Molecular Weight542.94 g/mol
Exact Mass542.49
IUPAC Name1,2-bis(prop-1-en-2-yl)benzene;ethane;(5E)-1-(4-ethenylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene
SMILESC=C(C)c1ccccc1C(=C)C.C=Cc1ccc(C2=CCC(C)(CC)/C(=C\CC)C2(C)C)cc1.CC.CC.CC
InChIInChI=1S/C22H30.C12H14.3C2H6/c1-7-10-20-21(4,5)19(15-16-22(20,6)9-3)18-13-11-17(8-2)12-14-18;1-9(2)11-7-5-6-8-12(11)10(3)4;3*1-2/h8,10-15H,2,7,9,16H2,1,3-6H3;5-8H,1,3H2,2,4H3;3*1-2H3/b20-10-;;;;
InChIKeyOXLPCTTXLITPHD-KDNVCSPFSA-N
XLogP13.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.94
LogP ≤ 513.73
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 1,2-bis(prop-1-en-2-yl)benzene;ethane;(5E)-1-(4-ethenylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene?
The IUPAC name of 1,2-bis(prop-1-en-2-yl)benzene;ethane;(5E)-1-(4-ethenylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene (CID 145429007) is 1,2-bis(prop-1-en-2-yl)benzene;ethane;(5E)-1-(4-ethenylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene.
What is the SMILES notation for 1,2-bis(prop-1-en-2-yl)benzene;ethane;(5E)-1-(4-ethenylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene?
The canonical SMILES for 1,2-bis(prop-1-en-2-yl)benzene;ethane;(5E)-1-(4-ethenylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene is C=C(C)c1ccccc1C(=C)C.C=Cc1ccc(C2=CCC(C)(CC)/C(=C\CC)C2(C)C)cc1.CC.CC.CC.
What is the InChIKey of 1,2-bis(prop-1-en-2-yl)benzene;ethane;(5E)-1-(4-ethenylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene?
The InChIKey is OXLPCTTXLITPHD-KDNVCSPFSA-N. The full InChI is InChI=1S/C22H30.C12H14.3C2H6/c1-7-10-20-21(4,5)19(15-16-22(20,6)9-3)18-13-11-17(8-2)12-14-18;1-9(2)11-7-5-6-8-12(11)10(3)4;3*1-2/h8,10-15H,2,7,9,16H2,1,3-6H3;5-8H,1,3H2,2,4H3;3*1-2H3/b20-10-;;;;.
What are the key properties of 1,2-bis(prop-1-en-2-yl)benzene;ethane;(5E)-1-(4-ethenylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene?
1,2-bis(prop-1-en-2-yl)benzene;ethane;(5E)-1-(4-ethenylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene has a molecular weight of 542.94 g/mol, XLogP of 13.73, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(prop-1-en-2-yl)benzene;ethane;(5E)-1-(4-ethenylphenyl)-4-ethyl-4,6,6-trimethyl-5-propylidenecyclohexene is sourced from PubChem (CID 145429007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).