2,3-dicyclohexylbutanedioic acid;N-ethylethanamine

C20H37NO4 — CID 174659539

IUPAC2,3-dicyclohexylbutanedioic acid;N-ethylethanamine
SMILESCCNCC.O=C(O)C(C1CCCCC1)C(C(=O)O)C1CCCCC1
InChIInChI=1S/C16H26O4.C4H11N/c17-15(18)13(11-7-3-1-4-8-11)14(16(19)20)12-9-5-2-6-10-12;1-3-5-4-2/h11-14H,1-10H2,(H,17,18)(H,19,20);5H,3-4H2,1-2H3
InChIKeyQOHAZZITXHBDHB-UHFFFAOYSA-N
MW355.52 g/mol
LogP4.16
Rot. Bonds7

About 2,3-dicyclohexylbutanedioic acid;N-ethylethanamine

2,3-dicyclohexylbutanedioic acid;N-ethylethanamine (PubChem CID 174659539) has the molecular formula C20H37NO4 and a molecular weight of 355.52 g/mol. Its IUPAC name is 2,3-dicyclohexylbutanedioic acid;N-ethylethanamine.

Molecular Properties

Compound Name2,3-dicyclohexylbutanedioic acid;N-ethylethanamine
PubChem CID174659539
Molecular FormulaC20H37NO4
Molecular Weight355.52 g/mol
Exact Mass355.27
IUPAC Name2,3-dicyclohexylbutanedioic acid;N-ethylethanamine
SMILESCCNCC.O=C(O)C(C1CCCCC1)C(C(=O)O)C1CCCCC1
InChIInChI=1S/C16H26O4.C4H11N/c17-15(18)13(11-7-3-1-4-8-11)14(16(19)20)12-9-5-2-6-10-12;1-3-5-4-2/h11-14H,1-10H2,(H,17,18)(H,19,20);5H,3-4H2,1-2H3
InChIKeyQOHAZZITXHBDHB-UHFFFAOYSA-N
XLogP4.16
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopentyl-3-methylbutanedioic acid;N-ethylethanamine
CID 174671046
2,3-dicyclopentylbutanedioic acid
CID 141323160
3-cyclohexyl-2-cyclopentyl-4-ethoxy-4-oxobutanoic acid
CID 150375972
(2S)-2-cyclohexyl-3-methylbutanoic acid
CID 69470858
2-cyclopentyl-3-hydroxypentanoic acid
CID 141134348
(2R,3S)-2-cyclohexyl-3-hydroxybutanoic acid
CID 14660744
2-cycloheptylbutanoic acid
CID 79007061
cyclohexanecarboxylic acid;N-ethylethanamine
CID 175970280
CID 173256646
CID 173256646
3-amino-2-cyclopentylbutanoic acid
CID 131138399
2,2-dicyclohexyl-N-ethylacetamide
CID 71067645
2-cyclopentyl-4-hydroxy-3-methylpentanoic acid
CID 112569249

Frequently Asked Questions

What is the IUPAC name of 2,3-dicyclohexylbutanedioic acid;N-ethylethanamine?
The IUPAC name of 2,3-dicyclohexylbutanedioic acid;N-ethylethanamine (CID 174659539) is 2,3-dicyclohexylbutanedioic acid;N-ethylethanamine.
What is the SMILES notation for 2,3-dicyclohexylbutanedioic acid;N-ethylethanamine?
The canonical SMILES for 2,3-dicyclohexylbutanedioic acid;N-ethylethanamine is CCNCC.O=C(O)C(C1CCCCC1)C(C(=O)O)C1CCCCC1.
What is the InChIKey of 2,3-dicyclohexylbutanedioic acid;N-ethylethanamine?
The InChIKey is QOHAZZITXHBDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4.C4H11N/c17-15(18)13(11-7-3-1-4-8-11)14(16(19)20)12-9-5-2-6-10-12;1-3-5-4-2/h11-14H,1-10H2,(H,17,18)(H,19,20);5H,3-4H2,1-2H3.
What are the key properties of 2,3-dicyclohexylbutanedioic acid;N-ethylethanamine?
2,3-dicyclohexylbutanedioic acid;N-ethylethanamine has a molecular weight of 355.52 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dicyclohexylbutanedioic acid;N-ethylethanamine is sourced from PubChem (CID 174659539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).