N,N-dimethylpenta-1,3-dien-3-amine;propanedioic acid

C10H17NO4 — CID 6713382

IUPACN,N-dimethylpenta-1,3-dien-3-amine;propanedioic acid
SMILESC=CC(=CC)N(C)C.O=C(O)CC(=O)O
InChIInChI=1S/C7H13N.C3H4O4/c1-5-7(6-2)8(3)4;4-2(5)1-3(6)7/h5-6H,1H2,2-4H3;1H2,(H,4,5)(H,6,7)
InChIKeyFOQSVUHSWBBTCR-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.18
Rot. Bonds4

About N,N-dimethylpenta-1,3-dien-3-amine;propanedioic acid

N,N-dimethylpenta-1,3-dien-3-amine;propanedioic acid (PubChem CID 6713382) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is N,N-dimethylpenta-1,3-dien-3-amine;propanedioic acid.

Molecular Properties

Compound NameN,N-dimethylpenta-1,3-dien-3-amine;propanedioic acid
PubChem CID6713382
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC NameN,N-dimethylpenta-1,3-dien-3-amine;propanedioic acid
SMILESC=CC(=CC)N(C)C.O=C(O)CC(=O)O
InChIInChI=1S/C7H13N.C3H4O4/c1-5-7(6-2)8(3)4;4-2(5)1-3(6)7/h5-6H,1H2,2-4H3;1H2,(H,4,5)(H,6,7)
InChIKeyFOQSVUHSWBBTCR-UHFFFAOYSA-N
XLogP1.18
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethylpenta-1,3-dien-3-amine;propanedioic acid?
The IUPAC name of N,N-dimethylpenta-1,3-dien-3-amine;propanedioic acid (CID 6713382) is N,N-dimethylpenta-1,3-dien-3-amine;propanedioic acid.
What is the SMILES notation for N,N-dimethylpenta-1,3-dien-3-amine;propanedioic acid?
The canonical SMILES for N,N-dimethylpenta-1,3-dien-3-amine;propanedioic acid is C=CC(=CC)N(C)C.O=C(O)CC(=O)O.
What is the InChIKey of N,N-dimethylpenta-1,3-dien-3-amine;propanedioic acid?
The InChIKey is FOQSVUHSWBBTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.C3H4O4/c1-5-7(6-2)8(3)4;4-2(5)1-3(6)7/h5-6H,1H2,2-4H3;1H2,(H,4,5)(H,6,7).
What are the key properties of N,N-dimethylpenta-1,3-dien-3-amine;propanedioic acid?
N,N-dimethylpenta-1,3-dien-3-amine;propanedioic acid has a molecular weight of 215.25 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylpenta-1,3-dien-3-amine;propanedioic acid is sourced from PubChem (CID 6713382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).