bis(hexylamino) (Z)-but-2-enedioate

C16H30N2O4 — CID 174812524

IUPACbis(hexylamino) (Z)-but-2-enedioate
SMILESCCCCCCNOC(=O)/C=C\C(=O)ONCCCCCC
InChIInChI=1S/C16H30N2O4/c1-3-5-7-9-13-17-21-15(19)11-12-16(20)22-18-14-10-8-6-4-2/h11-12,17-18H,3-10,13-14H2,1-2H3/b12-11-
InChIKeyVIQPUISSNAGNTN-QXMHVHEDSA-N
MW314.43 g/mol
LogP2.80
Rot. Bonds14

About bis(hexylamino) (Z)-but-2-enedioate

bis(hexylamino) (Z)-but-2-enedioate (PubChem CID 174812524) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is bis(hexylamino) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(hexylamino) (Z)-but-2-enedioate
PubChem CID174812524
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Namebis(hexylamino) (Z)-but-2-enedioate
SMILESCCCCCCNOC(=O)/C=C\C(=O)ONCCCCCC
InChIInChI=1S/C16H30N2O4/c1-3-5-7-9-13-17-21-15(19)11-12-16(20)22-18-14-10-8-6-4-2/h11-12,17-18H,3-10,13-14H2,1-2H3/b12-11-
InChIKeyVIQPUISSNAGNTN-QXMHVHEDSA-N
XLogP2.80
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(pentylamino) acetate
CID 87721742
(hexylamino) octanoate
CID 174754807
calcium;hydride;(octadecylamino) acetate
CID 174640254
(nonylamino) butanoate
CID 167224180
(dodecylamino) octanoate
CID 175102615
[4-[(heptylamino)methylamino]butylamino] hydrogen carbonate
CID 141268491
N-hydroperoxynonan-1-amine
CID 173164442
[[(Z)-octadec-9-enyl]amino] hexadecanoate
CID 155150078
methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate
CID 6442503
bis(butylamino) propanedioate
CID 175326420
ethyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
CID 139670344
(pentylamino) N-prop-2-enylcarbamate
CID 87530951

Frequently Asked Questions

What is the IUPAC name of bis(hexylamino) (Z)-but-2-enedioate?
The IUPAC name of bis(hexylamino) (Z)-but-2-enedioate (CID 174812524) is bis(hexylamino) (Z)-but-2-enedioate.
What is the SMILES notation for bis(hexylamino) (Z)-but-2-enedioate?
The canonical SMILES for bis(hexylamino) (Z)-but-2-enedioate is CCCCCCNOC(=O)/C=C\C(=O)ONCCCCCC.
What is the InChIKey of bis(hexylamino) (Z)-but-2-enedioate?
The InChIKey is VIQPUISSNAGNTN-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-3-5-7-9-13-17-21-15(19)11-12-16(20)22-18-14-10-8-6-4-2/h11-12,17-18H,3-10,13-14H2,1-2H3/b12-11-.
What are the key properties of bis(hexylamino) (Z)-but-2-enedioate?
bis(hexylamino) (Z)-but-2-enedioate has a molecular weight of 314.43 g/mol, XLogP of 2.80, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexylamino) (Z)-but-2-enedioate is sourced from PubChem (CID 174812524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).