(+/-)-Abscisic acid

C15H20O4 — CID 5375199

IUPAC(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
SMILESCC1=CC(=O)CC(C1(/C=C/C(=C\C(=O)O)/C)O)(C)C
InChIInChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-
InChIKeyJLIDBLDQVAYHNE-LXGGSRJLSA-N
MW264.32 g/mol
LogP1.60
Rot. Bonds3

About (+/-)-Abscisic acid

(+/-)-Abscisic acid (PubChem CID 5375199) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(+/-)-Abscisic acid
PubChem CID5375199
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
SMILESCC1=CC(=O)CC(C1(/C=C/C(=C\C(=O)O)/C)O)(C)C
InChIInChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-
InChIKeyJLIDBLDQVAYHNE-LXGGSRJLSA-N
XLogP1.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity494

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Abscisic Acid
CID 5280896
(2E,4E)-5-(1-Hydroxy-2,6,6-Trimethyl-4-Oxocyclohex-2-En-1-Yl)-3-Methylpenta-2,4-Dienoic Acid
CID 5375200
4-Oxoretinoic acid
CID 6437063
(S)-(+)-abscisic acid
CID 5702609
(-)-Abscisic acid
CID 643732
Dehydrovomifoliol
CID 688492
Vomifoliol, (+)-
CID 5280462
4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one
CID 5280662
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 7251168
(4S)-4-hydroxy-4-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dien-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 44584347
Abscisic aldehyde, (+)-
CID 5282224
Nigellic acid
CID 131751913

Frequently Asked Questions

What is the IUPAC name of (+/-)-Abscisic acid?
The IUPAC name of (+/-)-Abscisic acid (CID 5375199) is (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (+/-)-Abscisic acid?
The canonical SMILES for (+/-)-Abscisic acid is CC1=CC(=O)CC(C1(/C=C/C(=C\C(=O)O)/C)O)(C)C.
What is the InChIKey of (+/-)-Abscisic acid?
The InChIKey is JLIDBLDQVAYHNE-LXGGSRJLSA-N. The full InChI is InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-.
What are the key properties of (+/-)-Abscisic acid?
(+/-)-Abscisic acid has a molecular weight of 264.32 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (+/-)-Abscisic acid is sourced from PubChem (CID 5375199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).