(Z)-but-2-enedioic acid;6-[butyl(propyl)amino]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one

C21H33NO5 — CID 70114751

IUPAC(Z)-but-2-enedioic acid;6-[butyl(propyl)amino]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCCCCN(CCC)C1CCC2=C(CCCC2=O)C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H29NO.C4H4O4/c1-3-5-12-18(11-4-2)15-9-10-16-14(13-15)7-6-8-17(16)19;5-3(6)1-2-4(7)8/h15H,3-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyYOXVSKKPHSXIGW-BTJKTKAUSA-N
MW379.50 g/mol
LogP3.81
Rot. Bonds8

About (Z)-but-2-enedioic acid;6-[butyl(propyl)amino]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one

(Z)-but-2-enedioic acid;6-[butyl(propyl)amino]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one (PubChem CID 70114751) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;6-[butyl(propyl)amino]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;6-[butyl(propyl)amino]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
PubChem CID70114751
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Name(Z)-but-2-enedioic acid;6-[butyl(propyl)amino]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCCCCN(CCC)C1CCC2=C(CCCC2=O)C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H29NO.C4H4O4/c1-3-5-12-18(11-4-2)15-9-10-16-14(13-15)7-6-8-17(16)19;5-3(6)1-2-4(7)8/h15H,3-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyYOXVSKKPHSXIGW-BTJKTKAUSA-N
XLogP3.81
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;6-[butyl(propyl)amino]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one with MolForge

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Launch Full Analysis

Related Compounds

(NE)-N-[6-(dibutylamino)-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-ylidene]hydroxylamine
CID 21258574
N-[6-(dipropylamino)-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-ylidene]hydroxylamine
CID 86206502
6-[propyl(2-thiophen-2-ylethyl)amino]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 10947071
but-2-enedioic acid;5-(dimethylhydrazinylidene)-N,N-diethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-amine
CID 70095007
5-hydrazinylidene-N,N-dipropyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-amine
CID 149158732
5-butoxyimino-N,N-dipropyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-amine
CID 85398429
3-(dibutylamino)cyclopentan-1-one
CID 79644207
[(E)-[6-(dipropylamino)-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-ylidene]amino] benzoate
CID 10872302
6-[di(propan-2-yl)amino]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11736797
(Z)-but-2-enedioic acid;6-(dipropylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 70068193
(5E)-5-phenylmethoxyimino-N,N-dipropyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-amine
CID 10948221
N-butyl-N-propylcyclohexanamine
CID 15751893

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;6-[butyl(propyl)amino]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (Z)-but-2-enedioic acid;6-[butyl(propyl)amino]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one (CID 70114751) is (Z)-but-2-enedioic acid;6-[butyl(propyl)amino]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;6-[butyl(propyl)amino]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (Z)-but-2-enedioic acid;6-[butyl(propyl)amino]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one is CCCCN(CCC)C1CCC2=C(CCCC2=O)C1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;6-[butyl(propyl)amino]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The InChIKey is YOXVSKKPHSXIGW-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H29NO.C4H4O4/c1-3-5-12-18(11-4-2)15-9-10-16-14(13-15)7-6-8-17(16)19;5-3(6)1-2-4(7)8/h15H,3-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;6-[butyl(propyl)amino]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
(Z)-but-2-enedioic acid;6-[butyl(propyl)amino]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one has a molecular weight of 379.50 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;6-[butyl(propyl)amino]-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 70114751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).