(Z)-but-2-enedioic acid;2-(dimethylamino)ethyl heptanoate

C15H27NO6 — CID 20841178

IUPAC(Z)-but-2-enedioic acid;2-(dimethylamino)ethyl heptanoate
SMILESCCCCCCC(=O)OCCN(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C11H23NO2.C4H4O4/c1-4-5-6-7-8-11(13)14-10-9-12(2)3;5-3(6)1-2-4(7)8/h4-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOLZCKDDLACXUKE-BTJKTKAUSA-N
MW317.38 g/mol
LogP1.77
Rot. Bonds10

About (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl heptanoate

(Z)-but-2-enedioic acid;2-(dimethylamino)ethyl heptanoate (PubChem CID 20841178) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl heptanoate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-(dimethylamino)ethyl heptanoate
PubChem CID20841178
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Name(Z)-but-2-enedioic acid;2-(dimethylamino)ethyl heptanoate
SMILESCCCCCCC(=O)OCCN(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C11H23NO2.C4H4O4/c1-4-5-6-7-8-11(13)14-10-9-12(2)3;5-3(6)1-2-4(7)8/h4-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOLZCKDDLACXUKE-BTJKTKAUSA-N
XLogP1.77
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dimethylamino)ethyl-methylamino]ethyl pentadecanoate
CID 118631053
2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate
CID 118631049
(Z)-but-2-enedioic acid;dodecyl 2-(dimethylamino)acetate
CID 44544820
4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate
CID 91693812
4-O-[2-(dimethylamino)ethyl] 1-O-octyl (E)-but-2-enedioate
CID 91693814
bis[2-(dimethylamino)ethyl] octadec-9-enedioate
CID 123953757
dodecyl 3-(dimethylamino)propanoate
CID 11483031
acetic acid;dodecyl tetradecanoate
CID 87793239
2-[dodecanoyl(methyl)amino]ethyl dodecanoate
CID 87794388
2-[2-(dimethylamino)ethoxy]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 175136243
2-henicosanoyloxyethyl henicosanoate
CID 54483902
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl heptanoate?
The IUPAC name of (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl heptanoate (CID 20841178) is (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl heptanoate.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl heptanoate?
The canonical SMILES for (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl heptanoate is CCCCCCC(=O)OCCN(C)C.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl heptanoate?
The InChIKey is OLZCKDDLACXUKE-BTJKTKAUSA-N. The full InChI is InChI=1S/C11H23NO2.C4H4O4/c1-4-5-6-7-8-11(13)14-10-9-12(2)3;5-3(6)1-2-4(7)8/h4-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl heptanoate?
(Z)-but-2-enedioic acid;2-(dimethylamino)ethyl heptanoate has a molecular weight of 317.38 g/mol, XLogP of 1.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-(dimethylamino)ethyl heptanoate is sourced from PubChem (CID 20841178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).