7-[3-[bis(6-carboxyhexyl)phosphanyl]propyl-(6-carboxyhexyl)phosphanyl]heptanoic acid

C31H58O8P2 — CID 18617961

IUPAC7-[3-[bis(6-carboxyhexyl)phosphanyl]propyl-(6-carboxyhexyl)phosphanyl]heptanoic acid
SMILESO=C(O)CCCCCCP(CCCCCCC(=O)O)CCCP(CCCCCCC(=O)O)CCCCCCC(=O)O
InChIInChI=1S/C31H58O8P2/c32-28(33)18-9-1-5-13-22-40(23-14-6-2-10-19-29(34)35)26-17-27-41(24-15-7-3-11-20-30(36)37)25-16-8-4-12-21-31(38)39/h1-27H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyMIARHQWFSBGEQH-UHFFFAOYSA-N
MW620.75 g/mol
LogP8.48
Rot. Bonds32

About 7-[3-[bis(6-carboxyhexyl)phosphanyl]propyl-(6-carboxyhexyl)phosphanyl]heptanoic acid

7-[3-[bis(6-carboxyhexyl)phosphanyl]propyl-(6-carboxyhexyl)phosphanyl]heptanoic acid (PubChem CID 18617961) has the molecular formula C31H58O8P2 and a molecular weight of 620.75 g/mol. Its IUPAC name is 7-[3-[bis(6-carboxyhexyl)phosphanyl]propyl-(6-carboxyhexyl)phosphanyl]heptanoic acid.

Molecular Properties

Compound Name7-[3-[bis(6-carboxyhexyl)phosphanyl]propyl-(6-carboxyhexyl)phosphanyl]heptanoic acid
PubChem CID18617961
Molecular FormulaC31H58O8P2
Molecular Weight620.75 g/mol
Exact Mass620.36
IUPAC Name7-[3-[bis(6-carboxyhexyl)phosphanyl]propyl-(6-carboxyhexyl)phosphanyl]heptanoic acid
SMILESO=C(O)CCCCCCP(CCCCCCC(=O)O)CCCP(CCCCCCC(=O)O)CCCCCCC(=O)O
InChIInChI=1S/C31H58O8P2/c32-28(33)18-9-1-5-13-22-40(23-14-6-2-10-19-29(34)35)26-17-27-41(24-15-7-3-11-20-30(36)37)25-16-8-4-12-21-31(38)39/h1-27H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyMIARHQWFSBGEQH-UHFFFAOYSA-N
XLogP8.48
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 58.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
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
3-[2-carboxyethyl(dodecyl)phosphanyl]propanoic acid
CID 88838976
λ2-plumbane;octanedioic acid
CID 173344232
octanedioic acid;zinc
CID 87285694

Frequently Asked Questions

What is the IUPAC name of 7-[3-[bis(6-carboxyhexyl)phosphanyl]propyl-(6-carboxyhexyl)phosphanyl]heptanoic acid?
The IUPAC name of 7-[3-[bis(6-carboxyhexyl)phosphanyl]propyl-(6-carboxyhexyl)phosphanyl]heptanoic acid (CID 18617961) is 7-[3-[bis(6-carboxyhexyl)phosphanyl]propyl-(6-carboxyhexyl)phosphanyl]heptanoic acid.
What is the SMILES notation for 7-[3-[bis(6-carboxyhexyl)phosphanyl]propyl-(6-carboxyhexyl)phosphanyl]heptanoic acid?
The canonical SMILES for 7-[3-[bis(6-carboxyhexyl)phosphanyl]propyl-(6-carboxyhexyl)phosphanyl]heptanoic acid is O=C(O)CCCCCCP(CCCCCCC(=O)O)CCCP(CCCCCCC(=O)O)CCCCCCC(=O)O.
What is the InChIKey of 7-[3-[bis(6-carboxyhexyl)phosphanyl]propyl-(6-carboxyhexyl)phosphanyl]heptanoic acid?
The InChIKey is MIARHQWFSBGEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58O8P2/c32-28(33)18-9-1-5-13-22-40(23-14-6-2-10-19-29(34)35)26-17-27-41(24-15-7-3-11-20-30(36)37)25-16-8-4-12-21-31(38)39/h1-27H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39).
What are the key properties of 7-[3-[bis(6-carboxyhexyl)phosphanyl]propyl-(6-carboxyhexyl)phosphanyl]heptanoic acid?
7-[3-[bis(6-carboxyhexyl)phosphanyl]propyl-(6-carboxyhexyl)phosphanyl]heptanoic acid has a molecular weight of 620.75 g/mol, XLogP of 8.48, 32 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[bis(6-carboxyhexyl)phosphanyl]propyl-(6-carboxyhexyl)phosphanyl]heptanoic acid is sourced from PubChem (CID 18617961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).