butylbenzene;N-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-N-formylacetamide;4,4-dimethylheptane;ethane;formamide;2-methylpropane

C39H73ClN2O3 — CID 143013104

IUPACbutylbenzene;N-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-N-formylacetamide;4,4-dimethylheptane;ethane;formamide;2-methylpropane
SMILESC=C(Cl)/C=C\C(=C/C)CN(C=O)C(C)=O.CC.CC.CC(C)C.CCCC(C)(C)CCC.CCCCc1ccccc1.NC=O
InChIInChI=1S/C11H14ClNO2.C10H14.C9H20.C4H10.2C2H6.CH3NO/c1-4-11(6-5-9(2)12)7-13(8-14)10(3)15;1-2-3-7-10-8-5-4-6-9-10;1-5-7-9(3,4)8-6-2;1-4(2)3;2*1-2;2-1-3/h4-6,8H,2,7H2,1,3H3;4-6,8-9H,2-3,7H2,1H3;5-8H2,1-4H3;4H,1-3H3;2*1-2H3;1H,(H2,2,3)/b6-5-,11-4+;;;;;;
InChIKeyVUIMCMWYKSPXPW-CRTDOGSGSA-N
MW653.48 g/mol
LogP11.70
Rot. Bonds12

About butylbenzene;N-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-N-formylacetamide;4,4-dimethylheptane;ethane;formamide;2-methylpropane

butylbenzene;N-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-N-formylacetamide;4,4-dimethylheptane;ethane;formamide;2-methylpropane (PubChem CID 143013104) has the molecular formula C39H73ClN2O3 and a molecular weight of 653.48 g/mol. Its IUPAC name is butylbenzene;N-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-N-formylacetamide;4,4-dimethylheptane;ethane;formamide;2-methylpropane.

Molecular Properties

Compound Namebutylbenzene;N-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-N-formylacetamide;4,4-dimethylheptane;ethane;formamide;2-methylpropane
PubChem CID143013104
Molecular FormulaC39H73ClN2O3
Molecular Weight653.48 g/mol
Exact Mass652.53
IUPAC Namebutylbenzene;N-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-N-formylacetamide;4,4-dimethylheptane;ethane;formamide;2-methylpropane
SMILESC=C(Cl)/C=C\C(=C/C)CN(C=O)C(C)=O.CC.CC.CC(C)C.CCCC(C)(C)CCC.CCCCc1ccccc1.NC=O
InChIInChI=1S/C11H14ClNO2.C10H14.C9H20.C4H10.2C2H6.CH3NO/c1-4-11(6-5-9(2)12)7-13(8-14)10(3)15;1-2-3-7-10-8-5-4-6-9-10;1-5-7-9(3,4)8-6-2;1-4(2)3;2*1-2;2-1-3/h4-6,8H,2,7H2,1,3H3;4-6,8-9H,2-3,7H2,1H3;5-8H2,1-4H3;4H,1-3H3;2*1-2H3;1H,(H2,2,3)/b6-5-,11-4+;;;;;;
InChIKeyVUIMCMWYKSPXPW-CRTDOGSGSA-N
XLogP11.70
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.48
LogP ≤ 511.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butylbenzene;N-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-N-formylacetamide;4,4-dimethylheptane;ethane;formamide;2-methylpropane with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of butylbenzene;N-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-N-formylacetamide;4,4-dimethylheptane;ethane;formamide;2-methylpropane?
The IUPAC name of butylbenzene;N-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-N-formylacetamide;4,4-dimethylheptane;ethane;formamide;2-methylpropane (CID 143013104) is butylbenzene;N-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-N-formylacetamide;4,4-dimethylheptane;ethane;formamide;2-methylpropane.
What is the SMILES notation for butylbenzene;N-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-N-formylacetamide;4,4-dimethylheptane;ethane;formamide;2-methylpropane?
The canonical SMILES for butylbenzene;N-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-N-formylacetamide;4,4-dimethylheptane;ethane;formamide;2-methylpropane is C=C(Cl)/C=C\C(=C/C)CN(C=O)C(C)=O.CC.CC.CC(C)C.CCCC(C)(C)CCC.CCCCc1ccccc1.NC=O.
What is the InChIKey of butylbenzene;N-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-N-formylacetamide;4,4-dimethylheptane;ethane;formamide;2-methylpropane?
The InChIKey is VUIMCMWYKSPXPW-CRTDOGSGSA-N. The full InChI is InChI=1S/C11H14ClNO2.C10H14.C9H20.C4H10.2C2H6.CH3NO/c1-4-11(6-5-9(2)12)7-13(8-14)10(3)15;1-2-3-7-10-8-5-4-6-9-10;1-5-7-9(3,4)8-6-2;1-4(2)3;2*1-2;2-1-3/h4-6,8H,2,7H2,1,3H3;4-6,8-9H,2-3,7H2,1H3;5-8H2,1-4H3;4H,1-3H3;2*1-2H3;1H,(H2,2,3)/b6-5-,11-4+;;;;;;.
What are the key properties of butylbenzene;N-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-N-formylacetamide;4,4-dimethylheptane;ethane;formamide;2-methylpropane?
butylbenzene;N-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-N-formylacetamide;4,4-dimethylheptane;ethane;formamide;2-methylpropane has a molecular weight of 653.48 g/mol, XLogP of 11.70, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butylbenzene;N-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-N-formylacetamide;4,4-dimethylheptane;ethane;formamide;2-methylpropane is sourced from PubChem (CID 143013104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).