acetylene;1,2-bis(ethenyl)benzene;propane;(4E)-2,5,8-trimethylnona-2,4-diene

C27H42 — CID 156708530

IUPACacetylene;1,2-bis(ethenyl)benzene;propane;(4E)-2,5,8-trimethylnona-2,4-diene
SMILESC#C.C=Cc1ccccc1C=C.CC(C)=C/C=C(\C)CCC(C)C.CCC
InChIInChI=1S/C12H22.C10H10.C3H8.C2H2/c1-10(2)6-8-12(5)9-7-11(3)4;1-3-9-7-5-6-8-10(9)4-2;1-3-2;1-2/h6,8,11H,7,9H2,1-5H3;3-8H,1-2H2;3H2,1-2H3;1-2H/b12-8+;;;
InChIKeyGWPWBHZNGNHCCO-ORBBEKEHSA-N
MW366.63 g/mol
LogP8.97
Rot. Bonds6

About acetylene;1,2-bis(ethenyl)benzene;propane;(4E)-2,5,8-trimethylnona-2,4-diene

acetylene;1,2-bis(ethenyl)benzene;propane;(4E)-2,5,8-trimethylnona-2,4-diene (PubChem CID 156708530) has the molecular formula C27H42 and a molecular weight of 366.63 g/mol. Its IUPAC name is acetylene;1,2-bis(ethenyl)benzene;propane;(4E)-2,5,8-trimethylnona-2,4-diene.

Molecular Properties

Compound Nameacetylene;1,2-bis(ethenyl)benzene;propane;(4E)-2,5,8-trimethylnona-2,4-diene
PubChem CID156708530
Molecular FormulaC27H42
Molecular Weight366.63 g/mol
Exact Mass366.33
IUPAC Nameacetylene;1,2-bis(ethenyl)benzene;propane;(4E)-2,5,8-trimethylnona-2,4-diene
SMILESC#C.C=Cc1ccccc1C=C.CC(C)=C/C=C(\C)CCC(C)C.CCC
InChIInChI=1S/C12H22.C10H10.C3H8.C2H2/c1-10(2)6-8-12(5)9-7-11(3)4;1-3-9-7-5-6-8-10(9)4-2;1-3-2;1-2/h6,8,11H,7,9H2,1-5H3;3-8H,1-2H2;3H2,1-2H3;1-2H/b12-8+;;;
InChIKeyGWPWBHZNGNHCCO-ORBBEKEHSA-N
XLogP8.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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6-methyl-3-phenylhept-2-enoic acid
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1,2-bis(ethenyl)benzene;2-methylbuta-1,3-diene
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CID 87714786
N-[1-(2-ethenylphenyl)ethenyl]butanamide
CID 143009507
CID 67878092
CID 67878092
1,2-bis(ethenyl)benzene;platinum
CID 175428021
1,2-bis(ethenyl)benzene;2-methylprop-2-enamide
CID 70531006
CID 159564409
CID 159564409
N-[(1S)-1-(2-ethenylphenyl)ethyl]acetamide
CID 118318081

Frequently Asked Questions

What is the IUPAC name of acetylene;1,2-bis(ethenyl)benzene;propane;(4E)-2,5,8-trimethylnona-2,4-diene?
The IUPAC name of acetylene;1,2-bis(ethenyl)benzene;propane;(4E)-2,5,8-trimethylnona-2,4-diene (CID 156708530) is acetylene;1,2-bis(ethenyl)benzene;propane;(4E)-2,5,8-trimethylnona-2,4-diene.
What is the SMILES notation for acetylene;1,2-bis(ethenyl)benzene;propane;(4E)-2,5,8-trimethylnona-2,4-diene?
The canonical SMILES for acetylene;1,2-bis(ethenyl)benzene;propane;(4E)-2,5,8-trimethylnona-2,4-diene is C#C.C=Cc1ccccc1C=C.CC(C)=C/C=C(\C)CCC(C)C.CCC.
What is the InChIKey of acetylene;1,2-bis(ethenyl)benzene;propane;(4E)-2,5,8-trimethylnona-2,4-diene?
The InChIKey is GWPWBHZNGNHCCO-ORBBEKEHSA-N. The full InChI is InChI=1S/C12H22.C10H10.C3H8.C2H2/c1-10(2)6-8-12(5)9-7-11(3)4;1-3-9-7-5-6-8-10(9)4-2;1-3-2;1-2/h6,8,11H,7,9H2,1-5H3;3-8H,1-2H2;3H2,1-2H3;1-2H/b12-8+;;;.
What are the key properties of acetylene;1,2-bis(ethenyl)benzene;propane;(4E)-2,5,8-trimethylnona-2,4-diene?
acetylene;1,2-bis(ethenyl)benzene;propane;(4E)-2,5,8-trimethylnona-2,4-diene has a molecular weight of 366.63 g/mol, XLogP of 8.97, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1,2-bis(ethenyl)benzene;propane;(4E)-2,5,8-trimethylnona-2,4-diene is sourced from PubChem (CID 156708530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).