butane;but-1-ene;ethane;(E)-2-methoxy-8-methyldec-6-enamide;methyl acetate;N-[(E)-2-methylbut-2-enyl]-N-propylacetamide

C37H78N2O5 — CID 143232897

IUPACbutane;but-1-ene;ethane;(E)-2-methoxy-8-methyldec-6-enamide;methyl acetate;N-[(E)-2-methylbut-2-enyl]-N-propylacetamide
SMILESC/C=C(\C)CN(CCC)C(C)=O.C=CCC.CC.CC.CCC(C)/C=C/CCCC(OC)C(N)=O.CCCC.COC(C)=O
InChIInChI=1S/C12H23NO2.C10H19NO.C4H10.C4H8.C3H6O2.2C2H6/c1-4-10(2)8-6-5-7-9-11(15-3)12(13)14;1-5-7-11(10(4)12)8-9(3)6-2;2*1-3-4-2;1-3(4)5-2;2*1-2/h6,8,10-11H,4-5,7,9H2,1-3H3,(H2,13,14);6H,5,7-8H2,1-4H3;3-4H2,1-2H3;3H,1,4H2,2H3;1-2H3;2*1-2H3/b8-6+;9-6+;;;;;
InChIKeyCKHKWPUYUAVTTK-IWSVYBJKSA-N
MW631.04 g/mol
LogP10.09
Rot. Bonds14

About butane;but-1-ene;ethane;(E)-2-methoxy-8-methyldec-6-enamide;methyl acetate;N-[(E)-2-methylbut-2-enyl]-N-propylacetamide

butane;but-1-ene;ethane;(E)-2-methoxy-8-methyldec-6-enamide;methyl acetate;N-[(E)-2-methylbut-2-enyl]-N-propylacetamide (PubChem CID 143232897) has the molecular formula C37H78N2O5 and a molecular weight of 631.04 g/mol. Its IUPAC name is butane;but-1-ene;ethane;(E)-2-methoxy-8-methyldec-6-enamide;methyl acetate;N-[(E)-2-methylbut-2-enyl]-N-propylacetamide.

Molecular Properties

Compound Namebutane;but-1-ene;ethane;(E)-2-methoxy-8-methyldec-6-enamide;methyl acetate;N-[(E)-2-methylbut-2-enyl]-N-propylacetamide
PubChem CID143232897
Molecular FormulaC37H78N2O5
Molecular Weight631.04 g/mol
Exact Mass630.59
IUPAC Namebutane;but-1-ene;ethane;(E)-2-methoxy-8-methyldec-6-enamide;methyl acetate;N-[(E)-2-methylbut-2-enyl]-N-propylacetamide
SMILESC/C=C(\C)CN(CCC)C(C)=O.C=CCC.CC.CC.CCC(C)/C=C/CCCC(OC)C(N)=O.CCCC.COC(C)=O
InChIInChI=1S/C12H23NO2.C10H19NO.C4H10.C4H8.C3H6O2.2C2H6/c1-4-10(2)8-6-5-7-9-11(15-3)12(13)14;1-5-7-11(10(4)12)8-9(3)6-2;2*1-3-4-2;1-3(4)5-2;2*1-2/h6,8,10-11H,4-5,7,9H2,1-3H3,(H2,13,14);6H,5,7-8H2,1-4H3;3-4H2,1-2H3;3H,1,4H2,2H3;1-2H3;2*1-2H3/b8-6+;9-6+;;;;;
InChIKeyCKHKWPUYUAVTTK-IWSVYBJKSA-N
XLogP10.09
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.04
LogP ≤ 510.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azepan-2-one;ethane;(E)-2-methoxy-8-methyldec-6-enamide
CID 143232917
(E)-2-methoxyundec-6-enamide
CID 143582513
azocan-2-one;ethane;fluoroethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide;(3Z)-2,3,4,5-tetrafluorohexa-1,3,5-triene
CID 143232984
(E)-2,5-dimethoxy-8-methyldec-6-enamide
CID 143232971
(E)-N-[2-(2-hydroxypentylamino)ethyl]-2-methoxy-8-methyldec-6-enamide
CID 143045684
[(E)-7-methylnon-5-enyl] acetate
CID 170849159
[(Z,8R)-8-methyldec-6-enyl] acetate
CID 134900865
1-[(5,6-difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one;ethane;methanol;(E)-2-methoxy-8-methyldec-6-enamide
CID 143232959
3-methyl-N-[(E)-2-methylbut-2-enyl]-N-propylpentan-1-amine
CID 145355662
methyl (Z)-2-methoxytetradec-6-enoate
CID 11065524
(E)-3-methylnon-4-ene
CID 13082837
[(Z)-9-methylpentadec-10-enyl] acetate
CID 5364576

Frequently Asked Questions

What is the IUPAC name of butane;but-1-ene;ethane;(E)-2-methoxy-8-methyldec-6-enamide;methyl acetate;N-[(E)-2-methylbut-2-enyl]-N-propylacetamide?
The IUPAC name of butane;but-1-ene;ethane;(E)-2-methoxy-8-methyldec-6-enamide;methyl acetate;N-[(E)-2-methylbut-2-enyl]-N-propylacetamide (CID 143232897) is butane;but-1-ene;ethane;(E)-2-methoxy-8-methyldec-6-enamide;methyl acetate;N-[(E)-2-methylbut-2-enyl]-N-propylacetamide.
What is the SMILES notation for butane;but-1-ene;ethane;(E)-2-methoxy-8-methyldec-6-enamide;methyl acetate;N-[(E)-2-methylbut-2-enyl]-N-propylacetamide?
The canonical SMILES for butane;but-1-ene;ethane;(E)-2-methoxy-8-methyldec-6-enamide;methyl acetate;N-[(E)-2-methylbut-2-enyl]-N-propylacetamide is C/C=C(\C)CN(CCC)C(C)=O.C=CCC.CC.CC.CCC(C)/C=C/CCCC(OC)C(N)=O.CCCC.COC(C)=O.
What is the InChIKey of butane;but-1-ene;ethane;(E)-2-methoxy-8-methyldec-6-enamide;methyl acetate;N-[(E)-2-methylbut-2-enyl]-N-propylacetamide?
The InChIKey is CKHKWPUYUAVTTK-IWSVYBJKSA-N. The full InChI is InChI=1S/C12H23NO2.C10H19NO.C4H10.C4H8.C3H6O2.2C2H6/c1-4-10(2)8-6-5-7-9-11(15-3)12(13)14;1-5-7-11(10(4)12)8-9(3)6-2;2*1-3-4-2;1-3(4)5-2;2*1-2/h6,8,10-11H,4-5,7,9H2,1-3H3,(H2,13,14);6H,5,7-8H2,1-4H3;3-4H2,1-2H3;3H,1,4H2,2H3;1-2H3;2*1-2H3/b8-6+;9-6+;;;;;.
What are the key properties of butane;but-1-ene;ethane;(E)-2-methoxy-8-methyldec-6-enamide;methyl acetate;N-[(E)-2-methylbut-2-enyl]-N-propylacetamide?
butane;but-1-ene;ethane;(E)-2-methoxy-8-methyldec-6-enamide;methyl acetate;N-[(E)-2-methylbut-2-enyl]-N-propylacetamide has a molecular weight of 631.04 g/mol, XLogP of 10.09, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;but-1-ene;ethane;(E)-2-methoxy-8-methyldec-6-enamide;methyl acetate;N-[(E)-2-methylbut-2-enyl]-N-propylacetamide is sourced from PubChem (CID 143232897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).