(E)-but-2-enedioic acid;(9E,13E)-2,9,13-trimethyl-15-[methyl(prop-2-enyl)amino]pentadeca-2,9,13-trien-6-one

C26H41NO5 — CID 18434097

IUPAC(E)-but-2-enedioic acid;(9E,13E)-2,9,13-trimethyl-15-[methyl(prop-2-enyl)amino]pentadeca-2,9,13-trien-6-one
SMILESC=CCN(C)C/C=C(\C)CC/C=C(\C)CCC(=O)CCC=C(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H37NO.C4H4O4/c1-7-17-23(6)18-16-21(5)12-9-11-20(4)14-15-22(24)13-8-10-19(2)3;5-3(6)1-2-4(7)8/h7,10-11,16H,1,8-9,12-15,17-18H2,2-6H3;1-2H,(H,5,6)(H,7,8)/b20-11+,21-16+;2-1+
InChIKeyUDEUAZDCVULOIO-MFSRGIEASA-N
MW447.62 g/mol
LogP5.58
Rot. Bonds15

About (E)-but-2-enedioic acid;(9E,13E)-2,9,13-trimethyl-15-[methyl(prop-2-enyl)amino]pentadeca-2,9,13-trien-6-one

(E)-but-2-enedioic acid;(9E,13E)-2,9,13-trimethyl-15-[methyl(prop-2-enyl)amino]pentadeca-2,9,13-trien-6-one (PubChem CID 18434097) has the molecular formula C26H41NO5 and a molecular weight of 447.62 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(9E,13E)-2,9,13-trimethyl-15-[methyl(prop-2-enyl)amino]pentadeca-2,9,13-trien-6-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(9E,13E)-2,9,13-trimethyl-15-[methyl(prop-2-enyl)amino]pentadeca-2,9,13-trien-6-one
PubChem CID18434097
Molecular FormulaC26H41NO5
Molecular Weight447.62 g/mol
Exact Mass447.30
IUPAC Name(E)-but-2-enedioic acid;(9E,13E)-2,9,13-trimethyl-15-[methyl(prop-2-enyl)amino]pentadeca-2,9,13-trien-6-one
SMILESC=CCN(C)C/C=C(\C)CC/C=C(\C)CCC(=O)CCC=C(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H37NO.C4H4O4/c1-7-17-23(6)18-16-21(5)12-9-11-20(4)14-15-22(24)13-8-10-19(2)3;5-3(6)1-2-4(7)8/h7,10-11,16H,1,8-9,12-15,17-18H2,2-6H3;1-2H,(H,5,6)(H,7,8)/b20-11+,21-16+;2-1+
InChIKeyUDEUAZDCVULOIO-MFSRGIEASA-N
XLogP5.58
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;(9E,13E)-2,9,13-trimethyl-15-[methyl(prop-2-enyl)amino]pentadeca-2,9,13-trien-6-one with MolForge

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Launch Full Analysis

Related Compounds

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(2E,6E)-1-(4-bromophenyl)-2,6-dimethyl-8-[methyl(prop-2-enyl)amino]octa-2,6-dien-1-ol;(E)-but-2-enedioic acid
CID 70160311
N-(3,7-dimethylocta-2,6-dienyl)-3-methyl-N-prop-2-enylbut-2-enamide
CID 76600230
(2E,6E)-N,N,3,7,11-pentamethyldodeca-2,6,10-trien-1-amine
CID 10586730
7,11-dimethyl-3-oxododeca-6,10-dienoic acid
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(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 58369785
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
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(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
acetic acid;5,9-dimethyldeca-4,8-dien-1-ol
CID 71328241
(6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one
CID 11442518
(E)-but-2-enoic acid;(2E)-3,7-dimethylocta-2,6-dien-1-ol
CID 175185571
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CID 174495173

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(9E,13E)-2,9,13-trimethyl-15-[methyl(prop-2-enyl)amino]pentadeca-2,9,13-trien-6-one?
The IUPAC name of (E)-but-2-enedioic acid;(9E,13E)-2,9,13-trimethyl-15-[methyl(prop-2-enyl)amino]pentadeca-2,9,13-trien-6-one (CID 18434097) is (E)-but-2-enedioic acid;(9E,13E)-2,9,13-trimethyl-15-[methyl(prop-2-enyl)amino]pentadeca-2,9,13-trien-6-one.
What is the SMILES notation for (E)-but-2-enedioic acid;(9E,13E)-2,9,13-trimethyl-15-[methyl(prop-2-enyl)amino]pentadeca-2,9,13-trien-6-one?
The canonical SMILES for (E)-but-2-enedioic acid;(9E,13E)-2,9,13-trimethyl-15-[methyl(prop-2-enyl)amino]pentadeca-2,9,13-trien-6-one is C=CCN(C)C/C=C(\C)CC/C=C(\C)CCC(=O)CCC=C(C)C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(9E,13E)-2,9,13-trimethyl-15-[methyl(prop-2-enyl)amino]pentadeca-2,9,13-trien-6-one?
The InChIKey is UDEUAZDCVULOIO-MFSRGIEASA-N. The full InChI is InChI=1S/C22H37NO.C4H4O4/c1-7-17-23(6)18-16-21(5)12-9-11-20(4)14-15-22(24)13-8-10-19(2)3;5-3(6)1-2-4(7)8/h7,10-11,16H,1,8-9,12-15,17-18H2,2-6H3;1-2H,(H,5,6)(H,7,8)/b20-11+,21-16+;2-1+.
What are the key properties of (E)-but-2-enedioic acid;(9E,13E)-2,9,13-trimethyl-15-[methyl(prop-2-enyl)amino]pentadeca-2,9,13-trien-6-one?
(E)-but-2-enedioic acid;(9E,13E)-2,9,13-trimethyl-15-[methyl(prop-2-enyl)amino]pentadeca-2,9,13-trien-6-one has a molecular weight of 447.62 g/mol, XLogP of 5.58, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(9E,13E)-2,9,13-trimethyl-15-[methyl(prop-2-enyl)amino]pentadeca-2,9,13-trien-6-one is sourced from PubChem (CID 18434097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).