(Z)-but-2-enedioic acid;6-(dipropylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one

C20H33NO5 — CID 70068193

IUPAC(Z)-but-2-enedioic acid;6-(dipropylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
SMILESCCCN(CCC)C1CCC2C(=O)CCCC2C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H29NO.C4H4O4/c1-3-10-17(11-4-2)14-8-9-15-13(12-14)6-5-7-16(15)18;5-3(6)1-2-4(7)8/h13-15H,3-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGIFGHUQHDXMESC-BTJKTKAUSA-N
MW367.49 g/mol
LogP3.36
Rot. Bonds7

About (Z)-but-2-enedioic acid;6-(dipropylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one

(Z)-but-2-enedioic acid;6-(dipropylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one (PubChem CID 70068193) has the molecular formula C20H33NO5 and a molecular weight of 367.49 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;6-(dipropylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;6-(dipropylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
PubChem CID70068193
Molecular FormulaC20H33NO5
Molecular Weight367.49 g/mol
Exact Mass367.24
IUPAC Name(Z)-but-2-enedioic acid;6-(dipropylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
SMILESCCCN(CCC)C1CCC2C(=O)CCCC2C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H29NO.C4H4O4/c1-3-10-17(11-4-2)14-8-9-15-13(12-14)6-5-7-16(15)18;5-3(6)1-2-4(7)8/h13-15H,3-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGIFGHUQHDXMESC-BTJKTKAUSA-N
XLogP3.36
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;6-(dipropylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The IUPAC name of (Z)-but-2-enedioic acid;6-(dipropylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one (CID 70068193) is (Z)-but-2-enedioic acid;6-(dipropylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;6-(dipropylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The canonical SMILES for (Z)-but-2-enedioic acid;6-(dipropylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one is CCCN(CCC)C1CCC2C(=O)CCCC2C1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;6-(dipropylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The InChIKey is GIFGHUQHDXMESC-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H29NO.C4H4O4/c1-3-10-17(11-4-2)14-8-9-15-13(12-14)6-5-7-16(15)18;5-3(6)1-2-4(7)8/h13-15H,3-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;6-(dipropylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
(Z)-but-2-enedioic acid;6-(dipropylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one has a molecular weight of 367.49 g/mol, XLogP of 3.36, 7 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-(dipropylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one is sourced from PubChem (CID 70068193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).