3-[1-(2-carboxyethyl)-4,4-dioctadecylcyclohexyl]propanoic acid

C48H92O4 — CID 139787373

IUPAC3-[1-(2-carboxyethyl)-4,4-dioctadecylcyclohexyl]propanoic acid
SMILESCCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)CCC(CCC(=O)O)(CCC(=O)O)CC1
InChIInChI=1S/C48H92O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-47(41-43-48(44-42-47,39-35-45(49)50)40-36-46(51)52)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3,(H,49,50)(H,51,52)
InChIKeyRTPMZFMXPPIKGF-UHFFFAOYSA-N
MW733.26 g/mol
LogP16.57
Rot. Bonds40

About 3-[1-(2-carboxyethyl)-4,4-dioctadecylcyclohexyl]propanoic acid

3-[1-(2-carboxyethyl)-4,4-dioctadecylcyclohexyl]propanoic acid (PubChem CID 139787373) has the molecular formula C48H92O4 and a molecular weight of 733.26 g/mol. Its IUPAC name is 3-[1-(2-carboxyethyl)-4,4-dioctadecylcyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-carboxyethyl)-4,4-dioctadecylcyclohexyl]propanoic acid
PubChem CID139787373
Molecular FormulaC48H92O4
Molecular Weight733.26 g/mol
Exact Mass732.70
IUPAC Name3-[1-(2-carboxyethyl)-4,4-dioctadecylcyclohexyl]propanoic acid
SMILESCCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)CCC(CCC(=O)O)(CCC(=O)O)CC1
InChIInChI=1S/C48H92O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-47(41-43-48(44-42-47,39-35-45(49)50)40-36-46(51)52)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3,(H,49,50)(H,51,52)
InChIKeyRTPMZFMXPPIKGF-UHFFFAOYSA-N
XLogP16.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.26
LogP ≤ 516.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-dodecylcyclopropyl)acetic acid
CID 21495392
2-(1-tetradecylcyclohexyl)acetic acid
CID 172766747
4,4-dihexylcyclohexane-1-carboxylic acid
CID 142634765
CID 87129001
CID 87129001
bis(butanedioic acid);decane
CID 159628544
14-[1-(13-carboxytridecyl)cyclohexyl]tetradecanoic acid
CID 54174262
1,1-di(nonyl)cyclopentane
CID 154318487
1,1-dioctylcyclopentane
CID 54295272
1,1-dihexadecylcyclopentane
CID 141255150
(1,3,5,7,9-13C5)hexadecanoic acid
CID 71309479
docosanoic acid;bis(tetracosanoic acid)
CID 161141504
hexatriacontanoic acid
CID 87094359

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-carboxyethyl)-4,4-dioctadecylcyclohexyl]propanoic acid?
The IUPAC name of 3-[1-(2-carboxyethyl)-4,4-dioctadecylcyclohexyl]propanoic acid (CID 139787373) is 3-[1-(2-carboxyethyl)-4,4-dioctadecylcyclohexyl]propanoic acid.
What is the SMILES notation for 3-[1-(2-carboxyethyl)-4,4-dioctadecylcyclohexyl]propanoic acid?
The canonical SMILES for 3-[1-(2-carboxyethyl)-4,4-dioctadecylcyclohexyl]propanoic acid is CCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)CCC(CCC(=O)O)(CCC(=O)O)CC1.
What is the InChIKey of 3-[1-(2-carboxyethyl)-4,4-dioctadecylcyclohexyl]propanoic acid?
The InChIKey is RTPMZFMXPPIKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H92O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-47(41-43-48(44-42-47,39-35-45(49)50)40-36-46(51)52)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3,(H,49,50)(H,51,52).
What are the key properties of 3-[1-(2-carboxyethyl)-4,4-dioctadecylcyclohexyl]propanoic acid?
3-[1-(2-carboxyethyl)-4,4-dioctadecylcyclohexyl]propanoic acid has a molecular weight of 733.26 g/mol, XLogP of 16.57, 40 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-carboxyethyl)-4,4-dioctadecylcyclohexyl]propanoic acid is sourced from PubChem (CID 139787373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).