3-(cyclohexen-1-yl)-5-methyl-2-prop-1-enylhexa-2,4-dienedioic acid

C16H20O4 — CID 175443541

IUPAC3-(cyclohexen-1-yl)-5-methyl-2-prop-1-enylhexa-2,4-dienedioic acid
SMILESCC=CC(C(=O)O)=C(C=C(C)C(=O)O)C1=CCCCC1
InChIInChI=1S/C16H20O4/c1-3-7-13(16(19)20)14(10-11(2)15(17)18)12-8-5-4-6-9-12/h3,7-8,10H,4-6,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOAGQPIPHDGYERF-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.47
Rot. Bonds5

About 3-(cyclohexen-1-yl)-5-methyl-2-prop-1-enylhexa-2,4-dienedioic acid

3-(cyclohexen-1-yl)-5-methyl-2-prop-1-enylhexa-2,4-dienedioic acid (PubChem CID 175443541) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-(cyclohexen-1-yl)-5-methyl-2-prop-1-enylhexa-2,4-dienedioic acid.

Molecular Properties

Compound Name3-(cyclohexen-1-yl)-5-methyl-2-prop-1-enylhexa-2,4-dienedioic acid
PubChem CID175443541
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name3-(cyclohexen-1-yl)-5-methyl-2-prop-1-enylhexa-2,4-dienedioic acid
SMILESCC=CC(C(=O)O)=C(C=C(C)C(=O)O)C1=CCCCC1
InChIInChI=1S/C16H20O4/c1-3-7-13(16(19)20)14(10-11(2)15(17)18)12-8-5-4-6-9-12/h3,7-8,10H,4-6,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOAGQPIPHDGYERF-UHFFFAOYSA-N
XLogP3.47
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexen-1-yl)-5-methyl-2-prop-1-enylhexa-2,4-dienedioic acid?
The IUPAC name of 3-(cyclohexen-1-yl)-5-methyl-2-prop-1-enylhexa-2,4-dienedioic acid (CID 175443541) is 3-(cyclohexen-1-yl)-5-methyl-2-prop-1-enylhexa-2,4-dienedioic acid.
What is the SMILES notation for 3-(cyclohexen-1-yl)-5-methyl-2-prop-1-enylhexa-2,4-dienedioic acid?
The canonical SMILES for 3-(cyclohexen-1-yl)-5-methyl-2-prop-1-enylhexa-2,4-dienedioic acid is CC=CC(C(=O)O)=C(C=C(C)C(=O)O)C1=CCCCC1.
What is the InChIKey of 3-(cyclohexen-1-yl)-5-methyl-2-prop-1-enylhexa-2,4-dienedioic acid?
The InChIKey is OAGQPIPHDGYERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-3-7-13(16(19)20)14(10-11(2)15(17)18)12-8-5-4-6-9-12/h3,7-8,10H,4-6,9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-(cyclohexen-1-yl)-5-methyl-2-prop-1-enylhexa-2,4-dienedioic acid?
3-(cyclohexen-1-yl)-5-methyl-2-prop-1-enylhexa-2,4-dienedioic acid has a molecular weight of 276.33 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexen-1-yl)-5-methyl-2-prop-1-enylhexa-2,4-dienedioic acid is sourced from PubChem (CID 175443541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).