17,17,18,18,48,48-hexakis(15-carboxypentadecyl)tetrahexacontanedioic acid

C160H306O16 — CID 22078130

IUPAC17,17,18,18,48,48-hexakis(15-carboxypentadecyl)tetrahexacontanedioic acid
SMILESO=C(O)CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC(=O)O)(CCCCCCCCCCCCCCCC(=O)O)C(CCCCCCCCCCCCCCCC(=O)O)(CCCCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCCCC(=O)O)(CCCCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C160H306O16/c161-150(162)132-114-96-78-60-42-24-16-33-51-69-87-105-123-141-158(142-124-106-88-70-52-34-17-25-43-61-79-97-115-133-151(163)164,143-125-107-89-71-53-35-18-26-44-62-80-98-116-134-152(165)166)140-122-104-86-68-50-32-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-36-54-72-90-108-126-144-159(145-127-109-91-73-55-37-19-27-45-63-81-99-117-135-153(167)168,146-128-110-92-74-56-38-20-28-46-64-82-100-118-136-154(169)170)160(147-129-111-93-75-57-39-21-29-47-65-83-101-119-137-155(171)172,148-130-112-94-76-58-40-22-30-48-66-84-102-120-138-156(173)174)149-131-113-95-77-59-41-23-31-49-67-85-103-121-139-157(175)176/h1-149H2,(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)
InChIKeyHAROWLDOADWIOI-UHFFFAOYSA-N
MW2486.19 g/mol
LogP54.75
Rot. Bonds159

About 17,17,18,18,48,48-hexakis(15-carboxypentadecyl)tetrahexacontanedioic acid

17,17,18,18,48,48-hexakis(15-carboxypentadecyl)tetrahexacontanedioic acid (PubChem CID 22078130) has the molecular formula C160H306O16 and a molecular weight of 2486.19 g/mol. Its IUPAC name is 17,17,18,18,48,48-hexakis(15-carboxypentadecyl)tetrahexacontanedioic acid.

Molecular Properties

Compound Name17,17,18,18,48,48-hexakis(15-carboxypentadecyl)tetrahexacontanedioic acid
PubChem CID22078130
Molecular FormulaC160H306O16
Molecular Weight2486.19 g/mol
Exact Mass2484.31
IUPAC Name17,17,18,18,48,48-hexakis(15-carboxypentadecyl)tetrahexacontanedioic acid
SMILESO=C(O)CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC(=O)O)(CCCCCCCCCCCCCCCC(=O)O)C(CCCCCCCCCCCCCCCC(=O)O)(CCCCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCCCC(=O)O)(CCCCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C160H306O16/c161-150(162)132-114-96-78-60-42-24-16-33-51-69-87-105-123-141-158(142-124-106-88-70-52-34-17-25-43-61-79-97-115-133-151(163)164,143-125-107-89-71-53-35-18-26-44-62-80-98-116-134-152(165)166)140-122-104-86-68-50-32-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-36-54-72-90-108-126-144-159(145-127-109-91-73-55-37-19-27-45-63-81-99-117-135-153(167)168,146-128-110-92-74-56-38-20-28-46-64-82-100-118-136-154(169)170)160(147-129-111-93-75-57-39-21-29-47-65-83-101-119-137-155(171)172,148-130-112-94-76-58-40-22-30-48-66-84-102-120-138-156(173)174)149-131-113-95-77-59-41-23-31-49-67-85-103-121-139-157(175)176/h1-149H2,(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)
InChIKeyHAROWLDOADWIOI-UHFFFAOYSA-N
XLogP54.75
TPSA298.40 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds159
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002486.19
LogP ≤ 554.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 17,17,18,18,48,48-hexakis(15-carboxypentadecyl)tetrahexacontanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-dibutyldecanedioic acid
CID 57224939
7,7-dimethyloctanoic acid;hafnium
CID 174685338
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
tridecanedioic acid;undecanedioic acid
CID 158333715
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
16,16,16-trihydroxyhexadecanoic acid
CID 57274124

Frequently Asked Questions

What is the IUPAC name of 17,17,18,18,48,48-hexakis(15-carboxypentadecyl)tetrahexacontanedioic acid?
The IUPAC name of 17,17,18,18,48,48-hexakis(15-carboxypentadecyl)tetrahexacontanedioic acid (CID 22078130) is 17,17,18,18,48,48-hexakis(15-carboxypentadecyl)tetrahexacontanedioic acid.
What is the SMILES notation for 17,17,18,18,48,48-hexakis(15-carboxypentadecyl)tetrahexacontanedioic acid?
The canonical SMILES for 17,17,18,18,48,48-hexakis(15-carboxypentadecyl)tetrahexacontanedioic acid is O=C(O)CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC(=O)O)(CCCCCCCCCCCCCCCC(=O)O)C(CCCCCCCCCCCCCCCC(=O)O)(CCCCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCCCC(=O)O)(CCCCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 17,17,18,18,48,48-hexakis(15-carboxypentadecyl)tetrahexacontanedioic acid?
The InChIKey is HAROWLDOADWIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C160H306O16/c161-150(162)132-114-96-78-60-42-24-16-33-51-69-87-105-123-141-158(142-124-106-88-70-52-34-17-25-43-61-79-97-115-133-151(163)164,143-125-107-89-71-53-35-18-26-44-62-80-98-116-134-152(165)166)140-122-104-86-68-50-32-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-36-54-72-90-108-126-144-159(145-127-109-91-73-55-37-19-27-45-63-81-99-117-135-153(167)168,146-128-110-92-74-56-38-20-28-46-64-82-100-118-136-154(169)170)160(147-129-111-93-75-57-39-21-29-47-65-83-101-119-137-155(171)172,148-130-112-94-76-58-40-22-30-48-66-84-102-120-138-156(173)174)149-131-113-95-77-59-41-23-31-49-67-85-103-121-139-157(175)176/h1-149H2,(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176).
What are the key properties of 17,17,18,18,48,48-hexakis(15-carboxypentadecyl)tetrahexacontanedioic acid?
17,17,18,18,48,48-hexakis(15-carboxypentadecyl)tetrahexacontanedioic acid has a molecular weight of 2486.19 g/mol, XLogP of 54.75, 159 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17,17,18,18,48,48-hexakis(15-carboxypentadecyl)tetrahexacontanedioic acid is sourced from PubChem (CID 22078130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).