(4Z)-2,3-dimethylhexa-2,4-diene;ethane;ethene;methane;N-propylpropanamide

C21H47NO — CID 145022108

IUPAC(4Z)-2,3-dimethylhexa-2,4-diene;ethane;ethene;methane;N-propylpropanamide
SMILESC.C/C=C\C(C)=C(C)C.C=C.CC.CC.CCCNC(=O)CC
InChIInChI=1S/C8H14.C6H13NO.2C2H6.C2H4.CH4/c1-5-6-8(4)7(2)3;1-3-5-7-6(8)4-2;3*1-2;/h5-6H,1-4H3;3-5H2,1-2H3,(H,7,8);2*1-2H3;1-2H2;1H4/b6-5-;;;;;
InChIKeyZKKCGPCXBQAGEX-DWIHEUEHSA-N
MW329.61 g/mol
LogP7.33
Rot. Bonds4

About (4Z)-2,3-dimethylhexa-2,4-diene;ethane;ethene;methane;N-propylpropanamide

(4Z)-2,3-dimethylhexa-2,4-diene;ethane;ethene;methane;N-propylpropanamide (PubChem CID 145022108) has the molecular formula C21H47NO and a molecular weight of 329.61 g/mol. Its IUPAC name is (4Z)-2,3-dimethylhexa-2,4-diene;ethane;ethene;methane;N-propylpropanamide.

Molecular Properties

Compound Name(4Z)-2,3-dimethylhexa-2,4-diene;ethane;ethene;methane;N-propylpropanamide
PubChem CID145022108
Molecular FormulaC21H47NO
Molecular Weight329.61 g/mol
Exact Mass329.37
IUPAC Name(4Z)-2,3-dimethylhexa-2,4-diene;ethane;ethene;methane;N-propylpropanamide
SMILESC.C/C=C\C(C)=C(C)C.C=C.CC.CC.CCCNC(=O)CC
InChIInChI=1S/C8H14.C6H13NO.2C2H6.C2H4.CH4/c1-5-6-8(4)7(2)3;1-3-5-7-6(8)4-2;3*1-2;/h5-6H,1-4H3;3-5H2,1-2H3,(H,7,8);2*1-2H3;1-2H2;1H4/b6-5-;;;;;
InChIKeyZKKCGPCXBQAGEX-DWIHEUEHSA-N
XLogP7.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.61
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylbut-3-enyl)propanamide
CID 89197899
N-[2-(propanoylamino)ethyl]pentanamide
CID 108542545
ethane;N-undecylpropanamide
CID 155706114
(4Z)-3-methylidene-N-propylhexa-1,4-dien-2-amine
CID 88586508
N,N'-dipropyldecanediamide
CID 102239298
ethane;N-propylheptanamide
CID 145289188
ethane;prop-1-ene;propylurea
CID 142245891
ethene;N-[(2Z)-4-methylpenta-2,4-dienyl]propanamide
CID 143184494
ethane;N-pentyl-6-(propanoylamino)hexanamide
CID 166555695
N-[2-(2-methylprop-2-enoxy)ethyl]propanamide
CID 115700214
N-[2-[2-[bis[2-(propanoylamino)ethyl]amino]ethyl-[2-(propanoylamino)ethyl]amino]ethyl]propanamide
CID 129308455
3-bromo-N-propylpropanamide
CID 12680973

Frequently Asked Questions

What is the IUPAC name of (4Z)-2,3-dimethylhexa-2,4-diene;ethane;ethene;methane;N-propylpropanamide?
The IUPAC name of (4Z)-2,3-dimethylhexa-2,4-diene;ethane;ethene;methane;N-propylpropanamide (CID 145022108) is (4Z)-2,3-dimethylhexa-2,4-diene;ethane;ethene;methane;N-propylpropanamide.
What is the SMILES notation for (4Z)-2,3-dimethylhexa-2,4-diene;ethane;ethene;methane;N-propylpropanamide?
The canonical SMILES for (4Z)-2,3-dimethylhexa-2,4-diene;ethane;ethene;methane;N-propylpropanamide is C.C/C=C\C(C)=C(C)C.C=C.CC.CC.CCCNC(=O)CC.
What is the InChIKey of (4Z)-2,3-dimethylhexa-2,4-diene;ethane;ethene;methane;N-propylpropanamide?
The InChIKey is ZKKCGPCXBQAGEX-DWIHEUEHSA-N. The full InChI is InChI=1S/C8H14.C6H13NO.2C2H6.C2H4.CH4/c1-5-6-8(4)7(2)3;1-3-5-7-6(8)4-2;3*1-2;/h5-6H,1-4H3;3-5H2,1-2H3,(H,7,8);2*1-2H3;1-2H2;1H4/b6-5-;;;;;.
What are the key properties of (4Z)-2,3-dimethylhexa-2,4-diene;ethane;ethene;methane;N-propylpropanamide?
(4Z)-2,3-dimethylhexa-2,4-diene;ethane;ethene;methane;N-propylpropanamide has a molecular weight of 329.61 g/mol, XLogP of 7.33, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2,3-dimethylhexa-2,4-diene;ethane;ethene;methane;N-propylpropanamide is sourced from PubChem (CID 145022108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).