2,3-bis(6-oxo-6-pentadecan-7-yloxyhexoxy)propanoic acid

C45H86O8 — CID 168985500

IUPAC2,3-bis(6-oxo-6-pentadecan-7-yloxyhexoxy)propanoic acid
SMILESCCCCCCCCC(CCCCCC)OC(=O)CCCCCOCC(OCCCCCC(=O)OC(CCCCCC)CCCCCCCC)C(=O)O
InChIInChI=1S/C45H86O8/c1-5-9-13-17-19-25-33-40(31-23-15-11-7-3)52-43(46)35-27-21-29-37-50-39-42(45(48)49)51-38-30-22-28-36-44(47)53-41(32-24-16-12-8-4)34-26-20-18-14-10-6-2/h40-42H,5-39H2,1-4H3,(H,48,49)
InChIKeySSHGZEVFAGRNGQ-UHFFFAOYSA-N
MW755.17 g/mol
LogP12.86
Rot. Bonds42

About 2,3-bis(6-oxo-6-pentadecan-7-yloxyhexoxy)propanoic acid

2,3-bis(6-oxo-6-pentadecan-7-yloxyhexoxy)propanoic acid (PubChem CID 168985500) has the molecular formula C45H86O8 and a molecular weight of 755.17 g/mol. Its IUPAC name is 2,3-bis(6-oxo-6-pentadecan-7-yloxyhexoxy)propanoic acid.

Molecular Properties

Compound Name2,3-bis(6-oxo-6-pentadecan-7-yloxyhexoxy)propanoic acid
PubChem CID168985500
Molecular FormulaC45H86O8
Molecular Weight755.17 g/mol
Exact Mass754.63
IUPAC Name2,3-bis(6-oxo-6-pentadecan-7-yloxyhexoxy)propanoic acid
SMILESCCCCCCCCC(CCCCCC)OC(=O)CCCCCOCC(OCCCCCC(=O)OC(CCCCCC)CCCCCCCC)C(=O)O
InChIInChI=1S/C45H86O8/c1-5-9-13-17-19-25-33-40(31-23-15-11-7-3)52-43(46)35-27-21-29-37-50-39-42(45(48)49)51-38-30-22-28-36-44(47)53-41(32-24-16-12-8-4)34-26-20-18-14-10-6-2/h40-42H,5-39H2,1-4H3,(H,48,49)
InChIKeySSHGZEVFAGRNGQ-UHFFFAOYSA-N
XLogP12.86
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.17
LogP ≤ 512.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

heptadecan-9-yl 6-[2-(6-heptadecan-9-yloxy-6-oxohexoxy)-3-hydroxypropoxy]hexanoate
CID 168985520
1,3-di(henicosoxy)propan-2-yl docosanoate
CID 22082416
1,3-di(pentadecoxy)propan-2-yl hexadecanoate
CID 22082424
heptadecan-9-yl hexanoate
CID 163299458
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate
CID 168985579
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(6-oxo-6-pentadecan-7-yloxyhexoxy)propanoic acid?
The IUPAC name of 2,3-bis(6-oxo-6-pentadecan-7-yloxyhexoxy)propanoic acid (CID 168985500) is 2,3-bis(6-oxo-6-pentadecan-7-yloxyhexoxy)propanoic acid.
What is the SMILES notation for 2,3-bis(6-oxo-6-pentadecan-7-yloxyhexoxy)propanoic acid?
The canonical SMILES for 2,3-bis(6-oxo-6-pentadecan-7-yloxyhexoxy)propanoic acid is CCCCCCCCC(CCCCCC)OC(=O)CCCCCOCC(OCCCCCC(=O)OC(CCCCCC)CCCCCCCC)C(=O)O.
What is the InChIKey of 2,3-bis(6-oxo-6-pentadecan-7-yloxyhexoxy)propanoic acid?
The InChIKey is SSHGZEVFAGRNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H86O8/c1-5-9-13-17-19-25-33-40(31-23-15-11-7-3)52-43(46)35-27-21-29-37-50-39-42(45(48)49)51-38-30-22-28-36-44(47)53-41(32-24-16-12-8-4)34-26-20-18-14-10-6-2/h40-42H,5-39H2,1-4H3,(H,48,49).
What are the key properties of 2,3-bis(6-oxo-6-pentadecan-7-yloxyhexoxy)propanoic acid?
2,3-bis(6-oxo-6-pentadecan-7-yloxyhexoxy)propanoic acid has a molecular weight of 755.17 g/mol, XLogP of 12.86, 42 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(6-oxo-6-pentadecan-7-yloxyhexoxy)propanoic acid is sourced from PubChem (CID 168985500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).