(E)-4-(1,6-diaminohexoxy)-4-oxobut-2-enoic acid

C10H18N2O4 — CID 139651024

IUPAC(E)-4-(1,6-diaminohexoxy)-4-oxobut-2-enoic acid
SMILESNCCCCCC(N)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C10H18N2O4/c11-7-3-1-2-4-8(12)16-10(15)6-5-9(13)14/h5-6,8H,1-4,7,11-12H2,(H,13,14)/b6-5+
InChIKeyUJIDYMRHMSOPRQ-AATRIKPKSA-N
MW230.26 g/mol
LogP-0.03
Rot. Bonds8

About (E)-4-(1,6-diaminohexoxy)-4-oxobut-2-enoic acid

(E)-4-(1,6-diaminohexoxy)-4-oxobut-2-enoic acid (PubChem CID 139651024) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is (E)-4-(1,6-diaminohexoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,6-diaminohexoxy)-4-oxobut-2-enoic acid
PubChem CID139651024
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name(E)-4-(1,6-diaminohexoxy)-4-oxobut-2-enoic acid
SMILESNCCCCCC(N)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C10H18N2O4/c11-7-3-1-2-4-8(12)16-10(15)6-5-9(13)14/h5-6,8H,1-4,7,11-12H2,(H,13,14)/b6-5+
InChIKeyUJIDYMRHMSOPRQ-AATRIKPKSA-N
XLogP-0.03
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,6-diaminohexyl (2S)-2,6-diaminohexanoate
CID 57063543
copper;1,6-diaminohexyl acetate
CID 88783047
bis(1,6-diaminohexyl) dodecanedioate
CID 57199715
bis(1,5-diaminopentyl) octanedioate
CID 174941470
(Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid
CID 88546152
4-octadecan-9-yloxy-4-oxobut-2-enoic acid
CID 54294336
(Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid
CID 122673358
bis(1-aminobutyl) (E)-but-2-enedioate
CID 87656163
1,6-diaminohexyl N-(1,6-diaminohexyl)carbamate
CID 87788657
bis(1,12-diaminododecyl) benzene-1,4-dicarboxylate
CID 174363941
1-aminododecyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
CID 87987439
(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
CID 156869837

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,6-diaminohexoxy)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(1,6-diaminohexoxy)-4-oxobut-2-enoic acid (CID 139651024) is (E)-4-(1,6-diaminohexoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(1,6-diaminohexoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(1,6-diaminohexoxy)-4-oxobut-2-enoic acid is NCCCCCC(N)OC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(1,6-diaminohexoxy)-4-oxobut-2-enoic acid?
The InChIKey is UJIDYMRHMSOPRQ-AATRIKPKSA-N. The full InChI is InChI=1S/C10H18N2O4/c11-7-3-1-2-4-8(12)16-10(15)6-5-9(13)14/h5-6,8H,1-4,7,11-12H2,(H,13,14)/b6-5+.
What are the key properties of (E)-4-(1,6-diaminohexoxy)-4-oxobut-2-enoic acid?
(E)-4-(1,6-diaminohexoxy)-4-oxobut-2-enoic acid has a molecular weight of 230.26 g/mol, XLogP of -0.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,6-diaminohexoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 139651024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).