(Z)-3,5-dimethyl-4-methylidenehex-2-ene;ethane;1-methyl-2-[(2S)-2,6,6-trimethylheptyl]bicyclo[1.1.0]butane

C26H50 — CID 142067463

IUPAC(Z)-3,5-dimethyl-4-methylidenehex-2-ene;ethane;1-methyl-2-[(2S)-2,6,6-trimethylheptyl]bicyclo[1.1.0]butane
SMILESC=C(/C(C)=C\C)C(C)C.CC.C[C@@H](CCCC(C)(C)C)CC1C2CC12C
InChIInChI=1S/C15H28.C9H16.C2H6/c1-11(7-6-8-14(2,3)4)9-12-13-10-15(12,13)5;1-6-8(4)9(5)7(2)3;1-2/h11-13H,6-10H2,1-5H3;6-7H,5H2,1-4H3;1-2H3/b;8-6-;/t11-,12?,13?,15?;;/m0../s1
InChIKeyXXQVAIGOFATIGJ-CUXSNPGJSA-N
MW362.69 g/mol
LogP9.08
Rot. Bonds7

About (Z)-3,5-dimethyl-4-methylidenehex-2-ene;ethane;1-methyl-2-[(2S)-2,6,6-trimethylheptyl]bicyclo[1.1.0]butane

(Z)-3,5-dimethyl-4-methylidenehex-2-ene;ethane;1-methyl-2-[(2S)-2,6,6-trimethylheptyl]bicyclo[1.1.0]butane (PubChem CID 142067463) has the molecular formula C26H50 and a molecular weight of 362.69 g/mol. Its IUPAC name is (Z)-3,5-dimethyl-4-methylidenehex-2-ene;ethane;1-methyl-2-[(2S)-2,6,6-trimethylheptyl]bicyclo[1.1.0]butane.

Molecular Properties

Compound Name(Z)-3,5-dimethyl-4-methylidenehex-2-ene;ethane;1-methyl-2-[(2S)-2,6,6-trimethylheptyl]bicyclo[1.1.0]butane
PubChem CID142067463
Molecular FormulaC26H50
Molecular Weight362.69 g/mol
Exact Mass362.39
IUPAC Name(Z)-3,5-dimethyl-4-methylidenehex-2-ene;ethane;1-methyl-2-[(2S)-2,6,6-trimethylheptyl]bicyclo[1.1.0]butane
SMILESC=C(/C(C)=C\C)C(C)C.CC.C[C@@H](CCCC(C)(C)C)CC1C2CC12C
InChIInChI=1S/C15H28.C9H16.C2H6/c1-11(7-6-8-14(2,3)4)9-12-13-10-15(12,13)5;1-6-8(4)9(5)7(2)3;1-2/h11-13H,6-10H2,1-5H3;6-7H,5H2,1-4H3;1-2H3/b;8-6-;/t11-,12?,13?,15?;;/m0../s1
InChIKeyXXQVAIGOFATIGJ-CUXSNPGJSA-N
XLogP9.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.69
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3,5-dimethyl-4-methylidenehex-2-ene;ethane;1-methyl-2-[(2S)-2,6,6-trimethylheptyl]bicyclo[1.1.0]butane?
The IUPAC name of (Z)-3,5-dimethyl-4-methylidenehex-2-ene;ethane;1-methyl-2-[(2S)-2,6,6-trimethylheptyl]bicyclo[1.1.0]butane (CID 142067463) is (Z)-3,5-dimethyl-4-methylidenehex-2-ene;ethane;1-methyl-2-[(2S)-2,6,6-trimethylheptyl]bicyclo[1.1.0]butane.
What is the SMILES notation for (Z)-3,5-dimethyl-4-methylidenehex-2-ene;ethane;1-methyl-2-[(2S)-2,6,6-trimethylheptyl]bicyclo[1.1.0]butane?
The canonical SMILES for (Z)-3,5-dimethyl-4-methylidenehex-2-ene;ethane;1-methyl-2-[(2S)-2,6,6-trimethylheptyl]bicyclo[1.1.0]butane is C=C(/C(C)=C\C)C(C)C.CC.C[C@@H](CCCC(C)(C)C)CC1C2CC12C.
What is the InChIKey of (Z)-3,5-dimethyl-4-methylidenehex-2-ene;ethane;1-methyl-2-[(2S)-2,6,6-trimethylheptyl]bicyclo[1.1.0]butane?
The InChIKey is XXQVAIGOFATIGJ-CUXSNPGJSA-N. The full InChI is InChI=1S/C15H28.C9H16.C2H6/c1-11(7-6-8-14(2,3)4)9-12-13-10-15(12,13)5;1-6-8(4)9(5)7(2)3;1-2/h11-13H,6-10H2,1-5H3;6-7H,5H2,1-4H3;1-2H3/b;8-6-;/t11-,12?,13?,15?;;/m0../s1.
What are the key properties of (Z)-3,5-dimethyl-4-methylidenehex-2-ene;ethane;1-methyl-2-[(2S)-2,6,6-trimethylheptyl]bicyclo[1.1.0]butane?
(Z)-3,5-dimethyl-4-methylidenehex-2-ene;ethane;1-methyl-2-[(2S)-2,6,6-trimethylheptyl]bicyclo[1.1.0]butane has a molecular weight of 362.69 g/mol, XLogP of 9.08, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,5-dimethyl-4-methylidenehex-2-ene;ethane;1-methyl-2-[(2S)-2,6,6-trimethylheptyl]bicyclo[1.1.0]butane is sourced from PubChem (CID 142067463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).