(E)-but-2-enedioic acid;4-propylheptan-4-amine

C14H27NO4 — CID 162334092

IUPAC(E)-but-2-enedioic acid;4-propylheptan-4-amine
SMILESCCCC(N)(CCC)CCC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C10H23N.C4H4O4/c1-4-7-10(11,8-5-2)9-6-3;5-3(6)1-2-4(7)8/h4-9,11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHIRTZHABVWLXIR-WLHGVMLRSA-N
MW273.37 g/mol
LogP2.80
Rot. Bonds8

About (E)-but-2-enedioic acid;4-propylheptan-4-amine

(E)-but-2-enedioic acid;4-propylheptan-4-amine (PubChem CID 162334092) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-propylheptan-4-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-propylheptan-4-amine
PubChem CID162334092
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Name(E)-but-2-enedioic acid;4-propylheptan-4-amine
SMILESCCCC(N)(CCC)CCC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C10H23N.C4H4O4/c1-4-7-10(11,8-5-2)9-6-3;5-3(6)1-2-4(7)8/h4-9,11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHIRTZHABVWLXIR-WLHGVMLRSA-N
XLogP2.80
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;ethanamine
CID 173189224
3-amino-3-propylhexanoic acid
CID 64665150
but-2-enedioic acid;undecane
CID 157202832
(Z)-but-2-enedioic acid;triethyl(methyl)azanium
CID 87389837
bis(butan-1-amine);(E)-but-2-enedioic acid
CID 173276873
butan-1-amine;(Z)-but-2-enedioic acid
CID 173351096
(Z)-but-2-enedioic acid;propanoic acid
CID 88602405
(Z)-but-2-enedioic acid;ethanesulfonamide
CID 174568618
acetic acid;3-amino-3-(2-hydroxyethyl)pentane-1,5-diol
CID 173173099
bis((E)-but-2-enedioic acid);hydrazine
CID 174490734
(Z)-but-2-enedioic acid;bis(N,N-dipropylpropan-1-amine)
CID 173189051
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;4-propylheptan-4-amine?
The IUPAC name of (E)-but-2-enedioic acid;4-propylheptan-4-amine (CID 162334092) is (E)-but-2-enedioic acid;4-propylheptan-4-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;4-propylheptan-4-amine?
The canonical SMILES for (E)-but-2-enedioic acid;4-propylheptan-4-amine is CCCC(N)(CCC)CCC.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-propylheptan-4-amine?
The InChIKey is HIRTZHABVWLXIR-WLHGVMLRSA-N. The full InChI is InChI=1S/C10H23N.C4H4O4/c1-4-7-10(11,8-5-2)9-6-3;5-3(6)1-2-4(7)8/h4-9,11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-propylheptan-4-amine?
(E)-but-2-enedioic acid;4-propylheptan-4-amine has a molecular weight of 273.37 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-propylheptan-4-amine is sourced from PubChem (CID 162334092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).