2,2-bis(2-hydroxyethyl)tridecanedioic acid

C17H32O6 — CID 87535723

IUPAC2,2-bis(2-hydroxyethyl)tridecanedioic acid
SMILESO=C(O)CCCCCCCCCCC(CCO)(CCO)C(=O)O
InChIInChI=1S/C17H32O6/c18-13-11-17(12-14-19,16(22)23)10-8-6-4-2-1-3-5-7-9-15(20)21/h18-19H,1-14H2,(H,20,21)(H,22,23)
InChIKeyKEKOJAZGXLGGFO-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.81
Rot. Bonds16

About 2,2-bis(2-hydroxyethyl)tridecanedioic acid

2,2-bis(2-hydroxyethyl)tridecanedioic acid (PubChem CID 87535723) has the molecular formula C17H32O6 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2,2-bis(2-hydroxyethyl)tridecanedioic acid.

Molecular Properties

Compound Name2,2-bis(2-hydroxyethyl)tridecanedioic acid
PubChem CID87535723
Molecular FormulaC17H32O6
Molecular Weight332.44 g/mol
Exact Mass332.22
IUPAC Name2,2-bis(2-hydroxyethyl)tridecanedioic acid
SMILESO=C(O)CCCCCCCCCCC(CCO)(CCO)C(=O)O
InChIInChI=1S/C17H32O6/c18-13-11-17(12-14-19,16(22)23)10-8-6-4-2-1-3-5-7-9-15(20)21/h18-19H,1-14H2,(H,20,21)(H,22,23)
InChIKeyKEKOJAZGXLGGFO-UHFFFAOYSA-N
XLogP2.81
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-dioctylnonanedioic acid
CID 19037211
2,2-didecylheptanedioic acid
CID 123371306
2,2-di(docosyl)nonanedioic acid
CID 88541334
2,2-bis(10-sulfanyldecyl)hexanedioic acid
CID 20559919
2,2-bis(8-methylnonyl)nonanedioic acid
CID 19001151
2,2-bis(4-sulfanylbutyl)hexanedioic acid
CID 20559940
2,2-dipentylhexanedioic acid
CID 87342784
2-ethyl-2-propylnonanedioic acid
CID 162230582
2,2-bis(3-aminopropyl)hexanedioic acid
CID 88846821
ethane-1,2-diol;heptanedioic acid
CID 130422873
2,2-di(docosyl)pentanedioic acid
CID 88540847

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-hydroxyethyl)tridecanedioic acid?
The IUPAC name of 2,2-bis(2-hydroxyethyl)tridecanedioic acid (CID 87535723) is 2,2-bis(2-hydroxyethyl)tridecanedioic acid.
What is the SMILES notation for 2,2-bis(2-hydroxyethyl)tridecanedioic acid?
The canonical SMILES for 2,2-bis(2-hydroxyethyl)tridecanedioic acid is O=C(O)CCCCCCCCCCC(CCO)(CCO)C(=O)O.
What is the InChIKey of 2,2-bis(2-hydroxyethyl)tridecanedioic acid?
The InChIKey is KEKOJAZGXLGGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O6/c18-13-11-17(12-14-19,16(22)23)10-8-6-4-2-1-3-5-7-9-15(20)21/h18-19H,1-14H2,(H,20,21)(H,22,23).
What are the key properties of 2,2-bis(2-hydroxyethyl)tridecanedioic acid?
2,2-bis(2-hydroxyethyl)tridecanedioic acid has a molecular weight of 332.44 g/mol, XLogP of 2.81, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-hydroxyethyl)tridecanedioic acid is sourced from PubChem (CID 87535723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).