3-but-3-enylpentanedioate

C9H12O4-2 — CID 18461973

IUPAC3-but-3-enylpentanedioate
SMILESC=CCCC(CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C9H14O4/c1-2-3-4-7(5-8(10)11)6-9(12)13/h2,7H,1,3-6H2,(H,10,11)(H,12,13)/p-2
InChIKeyMHYGRTWZOMHFRK-UHFFFAOYSA-L
MW184.19 g/mol
LogP-1.15
Rot. Bonds7

About 3-but-3-enylpentanedioate

3-but-3-enylpentanedioate (PubChem CID 18461973) has the molecular formula C9H12O4-2 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-but-3-enylpentanedioate.

Molecular Properties

Compound Name3-but-3-enylpentanedioate
PubChem CID18461973
Molecular FormulaC9H12O4-2
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3-but-3-enylpentanedioate
SMILESC=CCCC(CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C9H14O4/c1-2-3-4-7(5-8(10)11)6-9(12)13/h2,7H,1,3-6H2,(H,10,11)(H,12,13)/p-2
InChIKeyMHYGRTWZOMHFRK-UHFFFAOYSA-L
XLogP-1.15
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-1.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-carboxynon-8-enoate
CID 102118555
5-prop-2-enylnona-1,8-diene
CID 54537373
2-prop-2-enylbutanedioate
CID 18008387
(2R)-2-aminohept-6-enoic acid
CID 71352792
(3S)-3-methylhept-6-enoic acid
CID 11815469
sodium 4-hydroxy-3-(hydroxymethyl)butanoate
CID 87434725
2-but-3-enylhex-5-en-1-amine
CID 130382667
(2S)-2-ethenylhex-5-enoic acid
CID 91757260
magnesium bis(3-propylhexanoate)
CID 88756226
(2R)-2-ethenylhex-5-enoic acid
CID 91757207
benzene;2-but-3-enylpropanedioic acid
CID 174917168
(5R)-5-methylnona-1,8-dien-3-one
CID 10582957

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enylpentanedioate?
The IUPAC name of 3-but-3-enylpentanedioate (CID 18461973) is 3-but-3-enylpentanedioate.
What is the SMILES notation for 3-but-3-enylpentanedioate?
The canonical SMILES for 3-but-3-enylpentanedioate is C=CCCC(CC(=O)[O-])CC(=O)[O-].
What is the InChIKey of 3-but-3-enylpentanedioate?
The InChIKey is MHYGRTWZOMHFRK-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H14O4/c1-2-3-4-7(5-8(10)11)6-9(12)13/h2,7H,1,3-6H2,(H,10,11)(H,12,13)/p-2.
What are the key properties of 3-but-3-enylpentanedioate?
3-but-3-enylpentanedioate has a molecular weight of 184.19 g/mol, XLogP of -1.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enylpentanedioate is sourced from PubChem (CID 18461973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).