(2R)-2,4-bis(hydroxymethyl)-1-nonylazetidin-3-ol

C14H29NO3 — CID 123454380

IUPAC(2R)-2,4-bis(hydroxymethyl)-1-nonylazetidin-3-ol
SMILESCCCCCCCCCN1C(CO)C(O)[C@H]1CO
InChIInChI=1S/C14H29NO3/c1-2-3-4-5-6-7-8-9-15-12(10-16)14(18)13(15)11-17/h12-14,16-18H,2-11H2,1H3/t12-,13?,14?/m1/s1
InChIKeySWSBITDGTIGFCZ-IYXRBSQSSA-N
MW259.39 g/mol
LogP1.14
Rot. Bonds10

About (2R)-2,4-bis(hydroxymethyl)-1-nonylazetidin-3-ol

(2R)-2,4-bis(hydroxymethyl)-1-nonylazetidin-3-ol (PubChem CID 123454380) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is (2R)-2,4-bis(hydroxymethyl)-1-nonylazetidin-3-ol.

Molecular Properties

Compound Name(2R)-2,4-bis(hydroxymethyl)-1-nonylazetidin-3-ol
PubChem CID123454380
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Name(2R)-2,4-bis(hydroxymethyl)-1-nonylazetidin-3-ol
SMILESCCCCCCCCCN1C(CO)C(O)[C@H]1CO
InChIInChI=1S/C14H29NO3/c1-2-3-4-5-6-7-8-9-15-12(10-16)14(18)13(15)11-17/h12-14,16-18H,2-11H2,1H3/t12-,13?,14?/m1/s1
InChIKeySWSBITDGTIGFCZ-IYXRBSQSSA-N
XLogP1.14
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 51.14
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 (2R)-2,4-bis(hydroxymethyl)-1-nonylazetidin-3-ol?
The IUPAC name of (2R)-2,4-bis(hydroxymethyl)-1-nonylazetidin-3-ol (CID 123454380) is (2R)-2,4-bis(hydroxymethyl)-1-nonylazetidin-3-ol.
What is the SMILES notation for (2R)-2,4-bis(hydroxymethyl)-1-nonylazetidin-3-ol?
The canonical SMILES for (2R)-2,4-bis(hydroxymethyl)-1-nonylazetidin-3-ol is CCCCCCCCCN1C(CO)C(O)[C@H]1CO.
What is the InChIKey of (2R)-2,4-bis(hydroxymethyl)-1-nonylazetidin-3-ol?
The InChIKey is SWSBITDGTIGFCZ-IYXRBSQSSA-N. The full InChI is InChI=1S/C14H29NO3/c1-2-3-4-5-6-7-8-9-15-12(10-16)14(18)13(15)11-17/h12-14,16-18H,2-11H2,1H3/t12-,13?,14?/m1/s1.
What are the key properties of (2R)-2,4-bis(hydroxymethyl)-1-nonylazetidin-3-ol?
(2R)-2,4-bis(hydroxymethyl)-1-nonylazetidin-3-ol has a molecular weight of 259.39 g/mol, XLogP of 1.14, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,4-bis(hydroxymethyl)-1-nonylazetidin-3-ol is sourced from PubChem (CID 123454380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).