2-hexa-1,3-dienylbutanedioic acid

C10H14O4 — CID 162517769

IUPAC2-hexa-1,3-dienylbutanedioic acid
SMILESCCC=CC=CC(CC(=O)O)C(=O)O
InChIInChI=1S/C10H14O4/c1-2-3-4-5-6-8(10(13)14)7-9(11)12/h3-6,8H,2,7H2,1H3,(H,11,12)(H,13,14)
InChIKeyACDUMKLNHFSMHK-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.68
Rot. Bonds6

About 2-hexa-1,3-dienylbutanedioic acid

2-hexa-1,3-dienylbutanedioic acid (PubChem CID 162517769) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-hexa-1,3-dienylbutanedioic acid.

Molecular Properties

Compound Name2-hexa-1,3-dienylbutanedioic acid
PubChem CID162517769
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-hexa-1,3-dienylbutanedioic acid
SMILESCCC=CC=CC(CC(=O)O)C(=O)O
InChIInChI=1S/C10H14O4/c1-2-3-4-5-6-8(10(13)14)7-9(11)12/h3-6,8H,2,7H2,1H3,(H,11,12)(H,13,14)
InChIKeyACDUMKLNHFSMHK-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-prop-1-enylbutanedioic acid;hydrochloride
CID 173011376
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
2-tetracos-1-enylbutanedioic acid
CID 123737122
2-tetradec-1-enylbutanedioic acid
CID 3018655
CID 162317914
CID 162317914
azane;2-[(E)-oct-1-enyl]butanedioic acid
CID 173422131
cerium;2-dodec-1-enylbutanedioic acid
CID 174928288
azane;2-[(E)-dodec-1-enyl]butanedioic acid
CID 173459339
sodium;2-[(E)-dodec-1-enyl]butanedioic acid;hydride
CID 173295475
ethanol;2-oct-1-enylbutanedioic acid
CID 175445551
(E)-3,4-dimethyloct-5-enoic acid
CID 155168739
(E)-2-propylhex-3-enoic acid
CID 156873563

Frequently Asked Questions

What is the IUPAC name of 2-hexa-1,3-dienylbutanedioic acid?
The IUPAC name of 2-hexa-1,3-dienylbutanedioic acid (CID 162517769) is 2-hexa-1,3-dienylbutanedioic acid.
What is the SMILES notation for 2-hexa-1,3-dienylbutanedioic acid?
The canonical SMILES for 2-hexa-1,3-dienylbutanedioic acid is CCC=CC=CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hexa-1,3-dienylbutanedioic acid?
The InChIKey is ACDUMKLNHFSMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-2-3-4-5-6-8(10(13)14)7-9(11)12/h3-6,8H,2,7H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-hexa-1,3-dienylbutanedioic acid?
2-hexa-1,3-dienylbutanedioic acid has a molecular weight of 198.22 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexa-1,3-dienylbutanedioic acid is sourced from PubChem (CID 162517769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).