2-(hydroxymethyl)-1-(7-methyloctyl)pyrrolidine-3,4-diol

C14H29NO3 — CID 68619981

IUPAC2-(hydroxymethyl)-1-(7-methyloctyl)pyrrolidine-3,4-diol
SMILESCC(C)CCCCCCN1CC(O)C(O)C1CO
InChIInChI=1S/C14H29NO3/c1-11(2)7-5-3-4-6-8-15-9-13(17)14(18)12(15)10-16/h11-14,16-18H,3-10H2,1-2H3
InChIKeyKCMRMWIGEBPWCJ-UHFFFAOYSA-N
MW259.39 g/mol
LogP0.99
Rot. Bonds8

About 2-(hydroxymethyl)-1-(7-methyloctyl)pyrrolidine-3,4-diol

2-(hydroxymethyl)-1-(7-methyloctyl)pyrrolidine-3,4-diol (PubChem CID 68619981) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-(7-methyloctyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-(7-methyloctyl)pyrrolidine-3,4-diol
PubChem CID68619981
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Name2-(hydroxymethyl)-1-(7-methyloctyl)pyrrolidine-3,4-diol
SMILESCC(C)CCCCCCN1CC(O)C(O)C1CO
InChIInChI=1S/C14H29NO3/c1-11(2)7-5-3-4-6-8-15-9-13(17)14(18)12(15)10-16/h11-14,16-18H,3-10H2,1-2H3
InChIKeyKCMRMWIGEBPWCJ-UHFFFAOYSA-N
XLogP0.99
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1-(7-methyloctyl)pyrrolidine-3,4-diol?
The IUPAC name of 2-(hydroxymethyl)-1-(7-methyloctyl)pyrrolidine-3,4-diol (CID 68619981) is 2-(hydroxymethyl)-1-(7-methyloctyl)pyrrolidine-3,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-1-(7-methyloctyl)pyrrolidine-3,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-1-(7-methyloctyl)pyrrolidine-3,4-diol is CC(C)CCCCCCN1CC(O)C(O)C1CO.
What is the InChIKey of 2-(hydroxymethyl)-1-(7-methyloctyl)pyrrolidine-3,4-diol?
The InChIKey is KCMRMWIGEBPWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3/c1-11(2)7-5-3-4-6-8-15-9-13(17)14(18)12(15)10-16/h11-14,16-18H,3-10H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-1-(7-methyloctyl)pyrrolidine-3,4-diol?
2-(hydroxymethyl)-1-(7-methyloctyl)pyrrolidine-3,4-diol has a molecular weight of 259.39 g/mol, XLogP of 0.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1-(7-methyloctyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 68619981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).