but-2-enedioic acid;(decan-3-ylideneamino) propanoate

C17H29NO6 — CID 173367720

IUPACbut-2-enedioic acid;(decan-3-ylideneamino) propanoate
SMILESCCCCCCCC(CC)=NOC(=O)CC.O=C(O)C=CC(=O)O
InChIInChI=1S/C13H25NO2.C4H4O4/c1-4-7-8-9-10-11-12(5-2)14-16-13(15)6-3;5-3(6)1-2-4(7)8/h4-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyWPUGYRBOXSNEGT-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.78
Rot. Bonds11

About but-2-enedioic acid;(decan-3-ylideneamino) propanoate

but-2-enedioic acid;(decan-3-ylideneamino) propanoate (PubChem CID 173367720) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is but-2-enedioic acid;(decan-3-ylideneamino) propanoate.

Molecular Properties

Compound Namebut-2-enedioic acid;(decan-3-ylideneamino) propanoate
PubChem CID173367720
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Namebut-2-enedioic acid;(decan-3-ylideneamino) propanoate
SMILESCCCCCCCC(CC)=NOC(=O)CC.O=C(O)C=CC(=O)O
InChIInChI=1S/C13H25NO2.C4H4O4/c1-4-7-8-9-10-11-12(5-2)14-16-13(15)6-3;5-3(6)1-2-4(7)8/h4-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyWPUGYRBOXSNEGT-UHFFFAOYSA-N
XLogP3.78
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hexadecanoyloxy-4-oxobut-2-enoic acid
CID 91150907
but-2-enedioic acid;undecane
CID 157202832
(Z)-but-2-enedioic acid;docosanoic acid
CID 175696241
(Z)-but-2-enedioic acid;hexadecanoic acid
CID 160962830
but-2-enedioic acid;decanoic acid
CID 173319986
(Z)-but-2-enedioic acid;decanoic acid
CID 172806359
potassium;(E)-but-2-enedioic acid;hydride;octadecanoic acid
CID 174787387
acetic acid;octadecanoyl octadecanoate
CID 174501345
(Z)-but-2-enedioic acid;2-(dimethylamino)ethyl heptanoate
CID 20841178
(E)-4-methylideneoctadec-2-enoic acid
CID 87396066
(octan-2-ylideneamino) hexanoate
CID 142734724
13-(nonylamino)-4-oxotridec-2-enoic acid
CID 140957644

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;(decan-3-ylideneamino) propanoate?
The IUPAC name of but-2-enedioic acid;(decan-3-ylideneamino) propanoate (CID 173367720) is but-2-enedioic acid;(decan-3-ylideneamino) propanoate.
What is the SMILES notation for but-2-enedioic acid;(decan-3-ylideneamino) propanoate?
The canonical SMILES for but-2-enedioic acid;(decan-3-ylideneamino) propanoate is CCCCCCCC(CC)=NOC(=O)CC.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;(decan-3-ylideneamino) propanoate?
The InChIKey is WPUGYRBOXSNEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2.C4H4O4/c1-4-7-8-9-10-11-12(5-2)14-16-13(15)6-3;5-3(6)1-2-4(7)8/h4-11H2,1-3H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;(decan-3-ylideneamino) propanoate?
but-2-enedioic acid;(decan-3-ylideneamino) propanoate has a molecular weight of 343.42 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;(decan-3-ylideneamino) propanoate is sourced from PubChem (CID 173367720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).