(Z)-but-2-enedioic acid;trans-1-(diethylamino)propan-2-yl (1R,2R)-2-cyclohexyl-2-hydroxycyclohexane-1-carboxylate

C24H41NO7 — CID 67928126

IUPAC(Z)-but-2-enedioic acid;trans-1-(diethylamino)propan-2-yl (1R,2R)-2-cyclohexyl-2-hydroxycyclohexane-1-carboxylate
SMILESCCN(CC)CC(C)OC(=O)[C@@H]1CCCC[C@@]1(O)C1CCCCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H37NO3.C4H4O4/c1-4-21(5-2)15-16(3)24-19(22)18-13-9-10-14-20(18,23)17-11-7-6-8-12-17;5-3(6)1-2-4(7)8/h16-18,23H,4-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16?,18-,20+;/m0./s1
InChIKeyYAPLMPMXORABRR-QDURRQDQSA-N
MW455.59 g/mol
LogP3.47
Rot. Bonds9

About (Z)-but-2-enedioic acid;trans-1-(diethylamino)propan-2-yl (1R,2R)-2-cyclohexyl-2-hydroxycyclohexane-1-carboxylate

(Z)-but-2-enedioic acid;trans-1-(diethylamino)propan-2-yl (1R,2R)-2-cyclohexyl-2-hydroxycyclohexane-1-carboxylate (PubChem CID 67928126) has the molecular formula C24H41NO7 and a molecular weight of 455.59 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;trans-1-(diethylamino)propan-2-yl (1R,2R)-2-cyclohexyl-2-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;trans-1-(diethylamino)propan-2-yl (1R,2R)-2-cyclohexyl-2-hydroxycyclohexane-1-carboxylate
PubChem CID67928126
Molecular FormulaC24H41NO7
Molecular Weight455.59 g/mol
Exact Mass455.29
IUPAC Name(Z)-but-2-enedioic acid;trans-1-(diethylamino)propan-2-yl (1R,2R)-2-cyclohexyl-2-hydroxycyclohexane-1-carboxylate
SMILESCCN(CC)CC(C)OC(=O)[C@@H]1CCCC[C@@]1(O)C1CCCCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H37NO3.C4H4O4/c1-4-21(5-2)15-16(3)24-19(22)18-13-9-10-14-20(18,23)17-11-7-6-8-12-17;5-3(6)1-2-4(7)8/h16-18,23H,4-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16?,18-,20+;/m0./s1
InChIKeyYAPLMPMXORABRR-QDURRQDQSA-N
XLogP3.47
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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;trans-1-(diethylamino)propan-2-yl (1R,2R)-2-cyclohexyl-2-hydroxycyclohexane-1-carboxylate?
The IUPAC name of (Z)-but-2-enedioic acid;trans-1-(diethylamino)propan-2-yl (1R,2R)-2-cyclohexyl-2-hydroxycyclohexane-1-carboxylate (CID 67928126) is (Z)-but-2-enedioic acid;trans-1-(diethylamino)propan-2-yl (1R,2R)-2-cyclohexyl-2-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for (Z)-but-2-enedioic acid;trans-1-(diethylamino)propan-2-yl (1R,2R)-2-cyclohexyl-2-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for (Z)-but-2-enedioic acid;trans-1-(diethylamino)propan-2-yl (1R,2R)-2-cyclohexyl-2-hydroxycyclohexane-1-carboxylate is CCN(CC)CC(C)OC(=O)[C@@H]1CCCC[C@@]1(O)C1CCCCC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;trans-1-(diethylamino)propan-2-yl (1R,2R)-2-cyclohexyl-2-hydroxycyclohexane-1-carboxylate?
The InChIKey is YAPLMPMXORABRR-QDURRQDQSA-N. The full InChI is InChI=1S/C20H37NO3.C4H4O4/c1-4-21(5-2)15-16(3)24-19(22)18-13-9-10-14-20(18,23)17-11-7-6-8-12-17;5-3(6)1-2-4(7)8/h16-18,23H,4-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16?,18-,20+;/m0./s1.
What are the key properties of (Z)-but-2-enedioic acid;trans-1-(diethylamino)propan-2-yl (1R,2R)-2-cyclohexyl-2-hydroxycyclohexane-1-carboxylate?
(Z)-but-2-enedioic acid;trans-1-(diethylamino)propan-2-yl (1R,2R)-2-cyclohexyl-2-hydroxycyclohexane-1-carboxylate has a molecular weight of 455.59 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;trans-1-(diethylamino)propan-2-yl (1R,2R)-2-cyclohexyl-2-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 67928126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).