ethane;2-methylbuta-1,3-diene;4-methylheptane;1-methyl-2-[(Z)-prop-1-enyl]benzene;prop-1-ene;2,3,4-trimethylpenta-1,3-diene

C36H64 — CID 145312488

IUPACethane;2-methylbuta-1,3-diene;4-methylheptane;1-methyl-2-[(Z)-prop-1-enyl]benzene;prop-1-ene;2,3,4-trimethylpenta-1,3-diene
SMILESC/C=C\c1ccccc1C.C=C(C)C(C)=C(C)C.C=CC.C=CC(=C)C.CC.CCCC(C)CCC
InChIInChI=1S/C10H12.C8H14.C8H18.C5H8.C3H6.C2H6/c1-3-6-10-8-5-4-7-9(10)2;1-6(2)8(5)7(3)4;1-4-6-8(3)7-5-2;1-4-5(2)3;1-3-2;1-2/h3-8H,1-2H3;1H2,2-5H3;8H,4-7H2,1-3H3;4H,1-2H2,3H3;3H,1H2,2H3;1-2H3/b6-3-;;;;;
InChIKeyPGZSDHZJEMWFHR-KOYZXBCESA-N
MW496.91 g/mol
LogP13.14
Rot. Bonds7

About ethane;2-methylbuta-1,3-diene;4-methylheptane;1-methyl-2-[(Z)-prop-1-enyl]benzene;prop-1-ene;2,3,4-trimethylpenta-1,3-diene

ethane;2-methylbuta-1,3-diene;4-methylheptane;1-methyl-2-[(Z)-prop-1-enyl]benzene;prop-1-ene;2,3,4-trimethylpenta-1,3-diene (PubChem CID 145312488) has the molecular formula C36H64 and a molecular weight of 496.91 g/mol. Its IUPAC name is ethane;2-methylbuta-1,3-diene;4-methylheptane;1-methyl-2-[(Z)-prop-1-enyl]benzene;prop-1-ene;2,3,4-trimethylpenta-1,3-diene.

Molecular Properties

Compound Nameethane;2-methylbuta-1,3-diene;4-methylheptane;1-methyl-2-[(Z)-prop-1-enyl]benzene;prop-1-ene;2,3,4-trimethylpenta-1,3-diene
PubChem CID145312488
Molecular FormulaC36H64
Molecular Weight496.91 g/mol
Exact Mass496.50
IUPAC Nameethane;2-methylbuta-1,3-diene;4-methylheptane;1-methyl-2-[(Z)-prop-1-enyl]benzene;prop-1-ene;2,3,4-trimethylpenta-1,3-diene
SMILESC/C=C\c1ccccc1C.C=C(C)C(C)=C(C)C.C=CC.C=CC(=C)C.CC.CCCC(C)CCC
InChIInChI=1S/C10H12.C8H14.C8H18.C5H8.C3H6.C2H6/c1-3-6-10-8-5-4-7-9(10)2;1-6(2)8(5)7(3)4;1-4-6-8(3)7-5-2;1-4-5(2)3;1-3-2;1-2/h3-8H,1-2H3;1H2,2-5H3;8H,4-7H2,1-3H3;4H,1-2H2,3H3;3H,1H2,2H3;1-2H3/b6-3-;;;;;
InChIKeyPGZSDHZJEMWFHR-KOYZXBCESA-N
XLogP13.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.91
LogP ≤ 513.14
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'}

Analyze ethane;2-methylbuta-1,3-diene;4-methylheptane;1-methyl-2-[(Z)-prop-1-enyl]benzene;prop-1-ene;2,3,4-trimethylpenta-1,3-diene with MolForge

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Related Compounds

2-methylprop-1-ene;1-methyl-2-[(Z)-prop-1-enyl]benzene
CID 144743897
ethane;1-methyl-2-[(Z)-prop-1-enyl]benzene
CID 145388668
4-methylheptane;1-methyl-2-[(E)-2-(3-methylphenyl)prop-1-enyl]benzene
CID 145300542
1,2-bis(ethenyl)benzene;2-methylbuta-1,3-diene
CID 6454102
1-methyl-2-[(E)-3-phenylhex-1-enyl]benzene
CID 143657979
1-ethenyl-2-methylbenzene;2-methylprop-1-ene;hydrobromide
CID 174713948
ethane;ethene;1-ethenyl-2-methylbenzene;propane
CID 142045416
ethane;1-ethenyl-2-[(Z)-prop-1-enyl]benzene;methylphosphane;propane
CID 142250050
CID 170597927
CID 170597927
N'-ethenyl-2-methyl-N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzenecarboximidamide;1-methyl-2-[(Z)-prop-1-enyl]benzene
CID 166131614
CID 155726025
CID 155726025
ethane;(1Z)-3-methyl-1-(2-methylphenyl)buta-1,3-dien-2-amine
CID 172565349

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylbuta-1,3-diene;4-methylheptane;1-methyl-2-[(Z)-prop-1-enyl]benzene;prop-1-ene;2,3,4-trimethylpenta-1,3-diene?
The IUPAC name of ethane;2-methylbuta-1,3-diene;4-methylheptane;1-methyl-2-[(Z)-prop-1-enyl]benzene;prop-1-ene;2,3,4-trimethylpenta-1,3-diene (CID 145312488) is ethane;2-methylbuta-1,3-diene;4-methylheptane;1-methyl-2-[(Z)-prop-1-enyl]benzene;prop-1-ene;2,3,4-trimethylpenta-1,3-diene.
What is the SMILES notation for ethane;2-methylbuta-1,3-diene;4-methylheptane;1-methyl-2-[(Z)-prop-1-enyl]benzene;prop-1-ene;2,3,4-trimethylpenta-1,3-diene?
The canonical SMILES for ethane;2-methylbuta-1,3-diene;4-methylheptane;1-methyl-2-[(Z)-prop-1-enyl]benzene;prop-1-ene;2,3,4-trimethylpenta-1,3-diene is C/C=C\c1ccccc1C.C=C(C)C(C)=C(C)C.C=CC.C=CC(=C)C.CC.CCCC(C)CCC.
What is the InChIKey of ethane;2-methylbuta-1,3-diene;4-methylheptane;1-methyl-2-[(Z)-prop-1-enyl]benzene;prop-1-ene;2,3,4-trimethylpenta-1,3-diene?
The InChIKey is PGZSDHZJEMWFHR-KOYZXBCESA-N. The full InChI is InChI=1S/C10H12.C8H14.C8H18.C5H8.C3H6.C2H6/c1-3-6-10-8-5-4-7-9(10)2;1-6(2)8(5)7(3)4;1-4-6-8(3)7-5-2;1-4-5(2)3;1-3-2;1-2/h3-8H,1-2H3;1H2,2-5H3;8H,4-7H2,1-3H3;4H,1-2H2,3H3;3H,1H2,2H3;1-2H3/b6-3-;;;;;.
What are the key properties of ethane;2-methylbuta-1,3-diene;4-methylheptane;1-methyl-2-[(Z)-prop-1-enyl]benzene;prop-1-ene;2,3,4-trimethylpenta-1,3-diene?
ethane;2-methylbuta-1,3-diene;4-methylheptane;1-methyl-2-[(Z)-prop-1-enyl]benzene;prop-1-ene;2,3,4-trimethylpenta-1,3-diene has a molecular weight of 496.91 g/mol, XLogP of 13.14, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylbuta-1,3-diene;4-methylheptane;1-methyl-2-[(Z)-prop-1-enyl]benzene;prop-1-ene;2,3,4-trimethylpenta-1,3-diene is sourced from PubChem (CID 145312488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).