2-hex-1-enylbut-2-enedioic acid

C10H14O4 — CID 57259789

IUPAC2-hex-1-enylbut-2-enedioic acid
SMILESCCCCC=CC(=CC(=O)O)C(=O)O
InChIInChI=1S/C10H14O4/c1-2-3-4-5-6-8(10(13)14)7-9(11)12/h5-7H,2-4H2,1H3,(H,11,12)(H,13,14)
InChIKeyFYDWHAZFSSZNLK-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.83
Rot. Bonds6

About 2-hex-1-enylbut-2-enedioic acid

2-hex-1-enylbut-2-enedioic acid (PubChem CID 57259789) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-hex-1-enylbut-2-enedioic acid.

Molecular Properties

Compound Name2-hex-1-enylbut-2-enedioic acid
PubChem CID57259789
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-hex-1-enylbut-2-enedioic acid
SMILESCCCCC=CC(=CC(=O)O)C(=O)O
InChIInChI=1S/C10H14O4/c1-2-3-4-5-6-8(10(13)14)7-9(11)12/h5-7H,2-4H2,1H3,(H,11,12)(H,13,14)
InChIKeyFYDWHAZFSSZNLK-UHFFFAOYSA-N
XLogP1.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[(E)-nonadec-1-enyl]but-2-enedioic acid
CID 139786874
(E,2Z)-2-butylideneoct-3-enoic acid
CID 172709713
(2E,4E)-3-methylnona-2,4-dienoic acid
CID 87750367
CID 158204021
CID 158204021
3-propylnona-2,4-dienoic acid
CID 150996965
zinc;hept-2-enoic acid;oxygen(2-)
CID 160568459
(2E,6E,10E,14E,18E)-tricosa-2,6,10,14,18-pentaenoic acid
CID 21286858
cyclopentane;(E)-hept-2-enoic acid
CID 66887361
(Z)-oct-2-enoic acid
CID 5282713
2-methylideneoct-3-enoic acid
CID 54236910
(E)-oct-2-enoic acid;zirconium
CID 89456417
undec-2-enoic acid
CID 519180

Frequently Asked Questions

What is the IUPAC name of 2-hex-1-enylbut-2-enedioic acid?
The IUPAC name of 2-hex-1-enylbut-2-enedioic acid (CID 57259789) is 2-hex-1-enylbut-2-enedioic acid.
What is the SMILES notation for 2-hex-1-enylbut-2-enedioic acid?
The canonical SMILES for 2-hex-1-enylbut-2-enedioic acid is CCCCC=CC(=CC(=O)O)C(=O)O.
What is the InChIKey of 2-hex-1-enylbut-2-enedioic acid?
The InChIKey is FYDWHAZFSSZNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-2-3-4-5-6-8(10(13)14)7-9(11)12/h5-7H,2-4H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-hex-1-enylbut-2-enedioic acid?
2-hex-1-enylbut-2-enedioic acid has a molecular weight of 198.22 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-1-enylbut-2-enedioic acid is sourced from PubChem (CID 57259789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).