buta-1,3-diene;(E)-pent-3-enoic acid

C9H14O2 — CID 140509123

IUPACbuta-1,3-diene;(E)-pent-3-enoic acid
SMILESC/C=C/CC(=O)O.C=CC=C
InChIInChI=1S/C5H8O2.C4H6/c1-2-3-4-5(6)7;1-3-4-2/h2-3H,4H2,1H3,(H,6,7);3-4H,1-2H2/b3-2+;
InChIKeyXBONVBICSZHZCK-SQQVDAMQSA-N
MW154.21 g/mol
LogP2.40
Rot. Bonds3

About buta-1,3-diene;(E)-pent-3-enoic acid

buta-1,3-diene;(E)-pent-3-enoic acid (PubChem CID 140509123) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is buta-1,3-diene;(E)-pent-3-enoic acid.

Molecular Properties

Compound Namebuta-1,3-diene;(E)-pent-3-enoic acid
PubChem CID140509123
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namebuta-1,3-diene;(E)-pent-3-enoic acid
SMILESC/C=C/CC(=O)O.C=CC=C
InChIInChI=1S/C5H8O2.C4H6/c1-2-3-4-5(6)7;1-3-4-2/h2-3H,4H2,1H3,(H,6,7);3-4H,1-2H2/b3-2+;
InChIKeyXBONVBICSZHZCK-SQQVDAMQSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-hepta-1,5-dien-3-one
CID 13310111
(3E,5E,7E,9E)-dodeca-3,5,7,9,11-pentaenoic acid
CID 5312395
(3Z,5Z,7Z,9Z)-dodeca-3,5,7,9,11-pentaenoic acid
CID 131839742
(3E)-octa-3,7-dienoic acid
CID 12688314
octa-3,7-dienoic acid
CID 71318533
(3E)-hexadeca-3,14-dienoic acid
CID 175109549
buta-1,3-diene;propanoic acid
CID 175603482
hexanedioic acid;penta-1,3-diene
CID 174652823
2-ethylidenehex-4-enoic acid
CID 154267649
buta-1,3-diene;propanedioic acid
CID 122461573
(E)-pent-3-enoyl chloride
CID 6442180
buta-1,3-diene;decanedioic acid
CID 87614862

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;(E)-pent-3-enoic acid?
The IUPAC name of buta-1,3-diene;(E)-pent-3-enoic acid (CID 140509123) is buta-1,3-diene;(E)-pent-3-enoic acid.
What is the SMILES notation for buta-1,3-diene;(E)-pent-3-enoic acid?
The canonical SMILES for buta-1,3-diene;(E)-pent-3-enoic acid is C/C=C/CC(=O)O.C=CC=C.
What is the InChIKey of buta-1,3-diene;(E)-pent-3-enoic acid?
The InChIKey is XBONVBICSZHZCK-SQQVDAMQSA-N. The full InChI is InChI=1S/C5H8O2.C4H6/c1-2-3-4-5(6)7;1-3-4-2/h2-3H,4H2,1H3,(H,6,7);3-4H,1-2H2/b3-2+;.
What are the key properties of buta-1,3-diene;(E)-pent-3-enoic acid?
buta-1,3-diene;(E)-pent-3-enoic acid has a molecular weight of 154.21 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;(E)-pent-3-enoic acid is sourced from PubChem (CID 140509123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).