4-[5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)-2-methylpenta-1,3-dienyl]benzoic acid

C22H26O2 — CID 56634989

IUPAC4-[5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)-2-methylpenta-1,3-dienyl]benzoic acid
SMILESCC(C=CC=C1C2CCC(C2)C1(C)C)=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H26O2/c1-15(13-16-7-9-17(10-8-16)21(23)24)5-4-6-20-18-11-12-19(14-18)22(20,2)3/h4-10,13,18-19H,11-12,14H2,1-3H3,(H,23,24)
InChIKeyRPUUCOJGTMPXRQ-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.73
Rot. Bonds4

About 4-[5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)-2-methylpenta-1,3-dienyl]benzoic acid

4-[5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)-2-methylpenta-1,3-dienyl]benzoic acid (PubChem CID 56634989) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 4-[5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)-2-methylpenta-1,3-dienyl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)-2-methylpenta-1,3-dienyl]benzoic acid
PubChem CID56634989
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name4-[5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)-2-methylpenta-1,3-dienyl]benzoic acid
SMILESCC(C=CC=C1C2CCC(C2)C1(C)C)=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H26O2/c1-15(13-16-7-9-17(10-8-16)21(23)24)5-4-6-20-18-11-12-19(14-18)22(20,2)3/h4-10,13,18-19H,11-12,14H2,1-3H3,(H,23,24)
InChIKeyRPUUCOJGTMPXRQ-UHFFFAOYSA-N
XLogP5.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
CID 69396200
methyl 2-[(1S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate
CID 162953192
(1S,3Z,4S)-3-(fluoromethylidene)-2,2-dimethylbicyclo[2.2.1]heptane
CID 98125583
ethene;terephthalic acid
CID 18755810
4-[2-[4-hydroxy-3-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)phenyl]prop-1-enyl]benzoic acid
CID 72618249
ethene;prop-1-ene;terephthalic acid
CID 70629697
4-(2-cyclopropylpent-1-enyl)benzoic acid
CID 70135228
4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]benzoic acid
CID 9028454
4-[2-(3,3-dimethyl-4,5-dihydro-2H-1-benzothiepin-8-yl)prop-1-enyl]benzoic acid
CID 54058439
4-[(Z)-2-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)prop-1-enyl]benzoic acid
CID 22026423
4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyloxy]benzoic acid
CID 70214603
piperidine;4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
CID 159386403

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)-2-methylpenta-1,3-dienyl]benzoic acid?
The IUPAC name of 4-[5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)-2-methylpenta-1,3-dienyl]benzoic acid (CID 56634989) is 4-[5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)-2-methylpenta-1,3-dienyl]benzoic acid.
What is the SMILES notation for 4-[5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)-2-methylpenta-1,3-dienyl]benzoic acid?
The canonical SMILES for 4-[5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)-2-methylpenta-1,3-dienyl]benzoic acid is CC(C=CC=C1C2CCC(C2)C1(C)C)=Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)-2-methylpenta-1,3-dienyl]benzoic acid?
The InChIKey is RPUUCOJGTMPXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2/c1-15(13-16-7-9-17(10-8-16)21(23)24)5-4-6-20-18-11-12-19(14-18)22(20,2)3/h4-10,13,18-19H,11-12,14H2,1-3H3,(H,23,24).
What are the key properties of 4-[5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)-2-methylpenta-1,3-dienyl]benzoic acid?
4-[5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)-2-methylpenta-1,3-dienyl]benzoic acid has a molecular weight of 322.45 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)-2-methylpenta-1,3-dienyl]benzoic acid is sourced from PubChem (CID 56634989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).