5-[4,6-bis(4-carboxybutyl)-1,3,5-trioxan-2-yl]pentanoic acid

C18H30O9 — CID 101114950

IUPAC5-[4,6-bis(4-carboxybutyl)-1,3,5-trioxan-2-yl]pentanoic acid
SMILESO=C(O)CCCCC1OC(CCCCC(=O)O)OC(CCCCC(=O)O)O1
InChIInChI=1S/C18H30O9/c19-13(20)7-1-4-10-16-25-17(11-5-2-8-14(21)22)27-18(26-16)12-6-3-9-15(23)24/h16-18H,1-12H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyYXZHNBYHQQOMKF-UHFFFAOYSA-N
MW390.43 g/mol
LogP2.96
Rot. Bonds15

About 5-[4,6-bis(4-carboxybutyl)-1,3,5-trioxan-2-yl]pentanoic acid

5-[4,6-bis(4-carboxybutyl)-1,3,5-trioxan-2-yl]pentanoic acid (PubChem CID 101114950) has the molecular formula C18H30O9 and a molecular weight of 390.43 g/mol. Its IUPAC name is 5-[4,6-bis(4-carboxybutyl)-1,3,5-trioxan-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[4,6-bis(4-carboxybutyl)-1,3,5-trioxan-2-yl]pentanoic acid
PubChem CID101114950
Molecular FormulaC18H30O9
Molecular Weight390.43 g/mol
Exact Mass390.19
IUPAC Name5-[4,6-bis(4-carboxybutyl)-1,3,5-trioxan-2-yl]pentanoic acid
SMILESO=C(O)CCCCC1OC(CCCCC(=O)O)OC(CCCCC(=O)O)O1
InChIInChI=1S/C18H30O9/c19-13(20)7-1-4-10-16-25-17(11-5-2-8-14(21)22)27-18(26-16)12-6-3-9-15(23)24/h16-18H,1-12H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyYXZHNBYHQQOMKF-UHFFFAOYSA-N
XLogP2.96
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid
CID 87164539
5-[(2S)-oxiran-2-yl]pentanoic acid
CID 124512995
10-(3-methyloxiran-2-yl)decanoic acid
CID 141449209
tridecanedioic acid;undecanedioic acid
CID 158333715
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
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
azane;hexanedioic acid
CID 14323449

Frequently Asked Questions

What is the IUPAC name of 5-[4,6-bis(4-carboxybutyl)-1,3,5-trioxan-2-yl]pentanoic acid?
The IUPAC name of 5-[4,6-bis(4-carboxybutyl)-1,3,5-trioxan-2-yl]pentanoic acid (CID 101114950) is 5-[4,6-bis(4-carboxybutyl)-1,3,5-trioxan-2-yl]pentanoic acid.
What is the SMILES notation for 5-[4,6-bis(4-carboxybutyl)-1,3,5-trioxan-2-yl]pentanoic acid?
The canonical SMILES for 5-[4,6-bis(4-carboxybutyl)-1,3,5-trioxan-2-yl]pentanoic acid is O=C(O)CCCCC1OC(CCCCC(=O)O)OC(CCCCC(=O)O)O1.
What is the InChIKey of 5-[4,6-bis(4-carboxybutyl)-1,3,5-trioxan-2-yl]pentanoic acid?
The InChIKey is YXZHNBYHQQOMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O9/c19-13(20)7-1-4-10-16-25-17(11-5-2-8-14(21)22)27-18(26-16)12-6-3-9-15(23)24/h16-18H,1-12H2,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 5-[4,6-bis(4-carboxybutyl)-1,3,5-trioxan-2-yl]pentanoic acid?
5-[4,6-bis(4-carboxybutyl)-1,3,5-trioxan-2-yl]pentanoic acid has a molecular weight of 390.43 g/mol, XLogP of 2.96, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,6-bis(4-carboxybutyl)-1,3,5-trioxan-2-yl]pentanoic acid is sourced from PubChem (CID 101114950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).