4-methyl-4-(2-pentylphenyl)cyclohexa-2,5-diene-1-carboxylic acid

C19H24O2 — CID 137367516

IUPAC4-methyl-4-(2-pentylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
SMILESCCCCCc1ccccc1C1(C)C=CC(C(=O)O)C=C1
InChIInChI=1S/C19H24O2/c1-3-4-5-8-15-9-6-7-10-17(15)19(2)13-11-16(12-14-19)18(20)21/h6-7,9-14,16H,3-5,8H2,1-2H3,(H,20,21)
InChIKeyOTCJCPZGNLCHQY-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.50
Rot. Bonds6

About 4-methyl-4-(2-pentylphenyl)cyclohexa-2,5-diene-1-carboxylic acid

4-methyl-4-(2-pentylphenyl)cyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 137367516) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-methyl-4-(2-pentylphenyl)cyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-4-(2-pentylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
PubChem CID137367516
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name4-methyl-4-(2-pentylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
SMILESCCCCCc1ccccc1C1(C)C=CC(C(=O)O)C=C1
InChIInChI=1S/C19H24O2/c1-3-4-5-8-15-9-6-7-10-17(15)19(2)13-11-16(12-14-19)18(20)21/h6-7,9-14,16H,3-5,8H2,1-2H3,(H,20,21)
InChIKeyOTCJCPZGNLCHQY-UHFFFAOYSA-N
XLogP4.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2-decylphenyl)-4-(difluoromethoxy)cyclohexa-2,5-diene-1-carboxylic acid
CID 67865787
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
4-heptyl-4-[2-(2-methylbutyl)phenyl]cyclohexa-2,5-diene-1-carboxylic acid
CID 137367486
carbonic acid;bis(2-nonylphenol)
CID 69221300
4-(4-propylcyclohexyl)-4-(2-propylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 70502512
4-(2-butoxyphenyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid
CID 23171707
CID 173460801
CID 173460801
carboxy hydrogen carbonate;1,2-dioctylbenzene
CID 157253642
2-dodecylphenol
CID 160834917
formaldehyde;2-octadecylphenol
CID 67830879
formaldehyde;2-nonylphenol;2-octylphenol
CID 175344349

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(2-pentylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 4-methyl-4-(2-pentylphenyl)cyclohexa-2,5-diene-1-carboxylic acid (CID 137367516) is 4-methyl-4-(2-pentylphenyl)cyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-methyl-4-(2-pentylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 4-methyl-4-(2-pentylphenyl)cyclohexa-2,5-diene-1-carboxylic acid is CCCCCc1ccccc1C1(C)C=CC(C(=O)O)C=C1.
What is the InChIKey of 4-methyl-4-(2-pentylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is OTCJCPZGNLCHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2/c1-3-4-5-8-15-9-6-7-10-17(15)19(2)13-11-16(12-14-19)18(20)21/h6-7,9-14,16H,3-5,8H2,1-2H3,(H,20,21).
What are the key properties of 4-methyl-4-(2-pentylphenyl)cyclohexa-2,5-diene-1-carboxylic acid?
4-methyl-4-(2-pentylphenyl)cyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 284.40 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(2-pentylphenyl)cyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 137367516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).