but-1-ynylcyclobutane;4-cyclobutylbutanoic acid;[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;(Z)-hept-5-enal;methylcyanamide

C43H70N2O3 — CID 143888993

IUPACbut-1-ynylcyclobutane;4-cyclobutylbutanoic acid;[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;(Z)-hept-5-enal;methylcyanamide
SMILESC(=C/C1CCCC1)\CCCc1ccccc1.C/C=C\CCCC=O.CC.CCC#CC1CCC1.CNC#N.O=C(O)CCCC1CCC1
InChIInChI=1S/C16H22.C8H14O2.C8H12.C7H12O.C2H4N2.C2H6/c1-3-9-15(10-4-1)11-5-2-6-12-16-13-7-8-14-16;9-8(10)6-2-5-7-3-1-4-7;1-2-3-5-8-6-4-7-8;1-2-3-4-5-6-7-8;1-4-2-3;1-2/h1,3-4,6,9-10,12,16H,2,5,7-8,11,13-14H2;7H,1-6H2,(H,9,10);8H,2,4,6-7H2,1H3;2-3,7H,4-6H2,1H3;4H,1H3;1-2H3/b12-6+;;;3-2-;;
InChIKeyQUONOPOMXSQYQE-LMLFKLPASA-N
MW663.04 g/mol
LogP11.64
Rot. Bonds13

About but-1-ynylcyclobutane;4-cyclobutylbutanoic acid;[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;(Z)-hept-5-enal;methylcyanamide

but-1-ynylcyclobutane;4-cyclobutylbutanoic acid;[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;(Z)-hept-5-enal;methylcyanamide (PubChem CID 143888993) has the molecular formula C43H70N2O3 and a molecular weight of 663.04 g/mol. Its IUPAC name is but-1-ynylcyclobutane;4-cyclobutylbutanoic acid;[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;(Z)-hept-5-enal;methylcyanamide.

Molecular Properties

Compound Namebut-1-ynylcyclobutane;4-cyclobutylbutanoic acid;[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;(Z)-hept-5-enal;methylcyanamide
PubChem CID143888993
Molecular FormulaC43H70N2O3
Molecular Weight663.04 g/mol
Exact Mass662.54
IUPAC Namebut-1-ynylcyclobutane;4-cyclobutylbutanoic acid;[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;(Z)-hept-5-enal;methylcyanamide
SMILESC(=C/C1CCCC1)\CCCc1ccccc1.C/C=C\CCCC=O.CC.CCC#CC1CCC1.CNC#N.O=C(O)CCCC1CCC1
InChIInChI=1S/C16H22.C8H14O2.C8H12.C7H12O.C2H4N2.C2H6/c1-3-9-15(10-4-1)11-5-2-6-12-16-13-7-8-14-16;9-8(10)6-2-5-7-3-1-4-7;1-2-3-5-8-6-4-7-8;1-2-3-4-5-6-7-8;1-4-2-3;1-2/h1,3-4,6,9-10,12,16H,2,5,7-8,11,13-14H2;7H,1-6H2,(H,9,10);8H,2,4,6-7H2,1H3;2-3,7H,4-6H2,1H3;4H,1H3;1-2H3/b12-6+;;;3-2-;;
InChIKeyQUONOPOMXSQYQE-LMLFKLPASA-N
XLogP11.64
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.04
LogP ≤ 511.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze but-1-ynylcyclobutane;4-cyclobutylbutanoic acid;[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;(Z)-hept-5-enal;methylcyanamide with MolForge

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Related Compounds

[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;bis(1-ethoxyethanol);(Z)-hept-5-enoic acid
CID 145386551
[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;(Z,7Z)-7-ethylidene-8,9-dimethylundec-2-ene;propane
CID 143889008
[(E)-5-cyclohexylpent-4-enyl]benzene;methanol;propan-2-yl (Z)-hept-5-enoate
CID 143896573
[(E)-5-cyclopentylpent-4-enyl]benzene;(Z)-N-ethylhept-5-enamide;tris(oxan-2-ol)
CID 145386549
4-(2-hydroxyphenyl)butanoic acid;[(E)-oct-1-en-6-ynyl]cyclopentane
CID 144555051
(Z)-N-ethylhept-5-enamide;2-[(E)-5-phenylpent-1-enyl]cyclopentan-1-ol
CID 144501828
(Z)-6-[2-(5-phenylpentyl)cyclopentyl]hex-5-enoic acid
CID 144709528
ethane;octylcyclopentane;6-oxohexanoic acid
CID 142072660
(E)-7-cyclopentylhept-6-enoic acid
CID 20506982
5-cyclopentylpentylbenzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate
CID 143381122
1-(2-cyclopentylethyl)-3-(3-phenylpropyl)urea
CID 55570336
4-(4-cyclohexylbutanoyl)-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one
CID 69135273

Frequently Asked Questions

What is the IUPAC name of but-1-ynylcyclobutane;4-cyclobutylbutanoic acid;[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;(Z)-hept-5-enal;methylcyanamide?
The IUPAC name of but-1-ynylcyclobutane;4-cyclobutylbutanoic acid;[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;(Z)-hept-5-enal;methylcyanamide (CID 143888993) is but-1-ynylcyclobutane;4-cyclobutylbutanoic acid;[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;(Z)-hept-5-enal;methylcyanamide.
What is the SMILES notation for but-1-ynylcyclobutane;4-cyclobutylbutanoic acid;[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;(Z)-hept-5-enal;methylcyanamide?
The canonical SMILES for but-1-ynylcyclobutane;4-cyclobutylbutanoic acid;[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;(Z)-hept-5-enal;methylcyanamide is C(=C/C1CCCC1)\CCCc1ccccc1.C/C=C\CCCC=O.CC.CCC#CC1CCC1.CNC#N.O=C(O)CCCC1CCC1.
What is the InChIKey of but-1-ynylcyclobutane;4-cyclobutylbutanoic acid;[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;(Z)-hept-5-enal;methylcyanamide?
The InChIKey is QUONOPOMXSQYQE-LMLFKLPASA-N. The full InChI is InChI=1S/C16H22.C8H14O2.C8H12.C7H12O.C2H4N2.C2H6/c1-3-9-15(10-4-1)11-5-2-6-12-16-13-7-8-14-16;9-8(10)6-2-5-7-3-1-4-7;1-2-3-5-8-6-4-7-8;1-2-3-4-5-6-7-8;1-4-2-3;1-2/h1,3-4,6,9-10,12,16H,2,5,7-8,11,13-14H2;7H,1-6H2,(H,9,10);8H,2,4,6-7H2,1H3;2-3,7H,4-6H2,1H3;4H,1H3;1-2H3/b12-6+;;;3-2-;;.
What are the key properties of but-1-ynylcyclobutane;4-cyclobutylbutanoic acid;[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;(Z)-hept-5-enal;methylcyanamide?
but-1-ynylcyclobutane;4-cyclobutylbutanoic acid;[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;(Z)-hept-5-enal;methylcyanamide has a molecular weight of 663.04 g/mol, XLogP of 11.64, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ynylcyclobutane;4-cyclobutylbutanoic acid;[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;(Z)-hept-5-enal;methylcyanamide is sourced from PubChem (CID 143888993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).