2-[14-(2-hexatriacont-15-enylcyclopropyl)-1-hydroxytetradecyl]hexacosanoic acid

C79H154O3 — CID 162821800

IUPAC2-[14-(2-hexatriacont-15-enylcyclopropyl)-1-hydroxytetradecyl]hexacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C79H154O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-50-54-58-62-66-70-75-74-76(75)71-67-63-59-55-51-49-53-57-61-65-69-73-78(80)77(79(81)82)72-68-64-60-56-52-48-46-44-42-40-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,75-78,80H,3-33,36-74H2,1-2H3,(H,81,82)
InChIKeyKDYIABBZMLDLHA-UHFFFAOYSA-N
MW1152.10 g/mol
LogP28.20
Rot. Bonds73

About 2-[14-(2-hexatriacont-15-enylcyclopropyl)-1-hydroxytetradecyl]hexacosanoic acid

2-[14-(2-hexatriacont-15-enylcyclopropyl)-1-hydroxytetradecyl]hexacosanoic acid (PubChem CID 162821800) has the molecular formula C79H154O3 and a molecular weight of 1152.10 g/mol. Its IUPAC name is 2-[14-(2-hexatriacont-15-enylcyclopropyl)-1-hydroxytetradecyl]hexacosanoic acid.

Molecular Properties

Compound Name2-[14-(2-hexatriacont-15-enylcyclopropyl)-1-hydroxytetradecyl]hexacosanoic acid
PubChem CID162821800
Molecular FormulaC79H154O3
Molecular Weight1152.10 g/mol
Exact Mass1151.19
IUPAC Name2-[14-(2-hexatriacont-15-enylcyclopropyl)-1-hydroxytetradecyl]hexacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C79H154O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-50-54-58-62-66-70-75-74-76(75)71-67-63-59-55-51-49-53-57-61-65-69-73-78(80)77(79(81)82)72-68-64-60-56-52-48-46-44-42-40-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,75-78,80H,3-33,36-74H2,1-2H3,(H,81,82)
InChIKeyKDYIABBZMLDLHA-UHFFFAOYSA-N
XLogP28.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds73
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.10
LogP ≤ 528.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(2S)-2-[(1R)-1-hydroxy-12-[(1R)-2-[14-[(1R)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid
CID 58300520
(2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoic acid
CID 91972226
(Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid
CID 138454181
10-(2-decylcyclopropyl)-2-hydroxydec-5-enoic acid
CID 72752348
(2R)-2-[(1R)-1-hydroxy-18-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]pentacosanoic acid
CID 102574738
(2R)-2-[(1R)-1-hydroxy-22-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]docosyl]hexacosanoate
CID 91972233
3-hydroxy-2-octyldodecanoic acid
CID 86181750
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
(Z)-2-(1-hydroxyethyl)octadec-9-enoic acid
CID 141002833
(3-carboxy-2-hydroxynonadec-12-enyl)-trimethylazanium
CID 123551040
(E)-2-propan-2-yloctadec-9-enoic acid
CID 21159543
(9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid
CID 141316227

Frequently Asked Questions

What is the IUPAC name of 2-[14-(2-hexatriacont-15-enylcyclopropyl)-1-hydroxytetradecyl]hexacosanoic acid?
The IUPAC name of 2-[14-(2-hexatriacont-15-enylcyclopropyl)-1-hydroxytetradecyl]hexacosanoic acid (CID 162821800) is 2-[14-(2-hexatriacont-15-enylcyclopropyl)-1-hydroxytetradecyl]hexacosanoic acid.
What is the SMILES notation for 2-[14-(2-hexatriacont-15-enylcyclopropyl)-1-hydroxytetradecyl]hexacosanoic acid?
The canonical SMILES for 2-[14-(2-hexatriacont-15-enylcyclopropyl)-1-hydroxytetradecyl]hexacosanoic acid is CCCCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-[14-(2-hexatriacont-15-enylcyclopropyl)-1-hydroxytetradecyl]hexacosanoic acid?
The InChIKey is KDYIABBZMLDLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H154O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-50-54-58-62-66-70-75-74-76(75)71-67-63-59-55-51-49-53-57-61-65-69-73-78(80)77(79(81)82)72-68-64-60-56-52-48-46-44-42-40-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,75-78,80H,3-33,36-74H2,1-2H3,(H,81,82).
What are the key properties of 2-[14-(2-hexatriacont-15-enylcyclopropyl)-1-hydroxytetradecyl]hexacosanoic acid?
2-[14-(2-hexatriacont-15-enylcyclopropyl)-1-hydroxytetradecyl]hexacosanoic acid has a molecular weight of 1152.10 g/mol, XLogP of 28.20, 73 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[14-(2-hexatriacont-15-enylcyclopropyl)-1-hydroxytetradecyl]hexacosanoic acid is sourced from PubChem (CID 162821800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).