methyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate

C19H36O4 — CID 54270622

IUPACmethyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate
SMILESCCCCCC1CCC(C(O)CCCCCCCC(=O)OC)O1
InChIInChI=1S/C19H36O4/c1-3-4-8-11-16-14-15-18(23-16)17(20)12-9-6-5-7-10-13-19(21)22-2/h16-18,20H,3-15H2,1-2H3
InChIKeyRJVRNGLUQYYCBD-UHFFFAOYSA-N
MW328.49 g/mol
LogP4.38
Rot. Bonds13

About methyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate

methyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate (PubChem CID 54270622) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is methyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate.

Molecular Properties

Compound Namemethyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate
PubChem CID54270622
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Namemethyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate
SMILESCCCCCC1CCC(C(O)CCCCCCCC(=O)OC)O1
InChIInChI=1S/C19H36O4/c1-3-4-8-11-16-14-15-18(23-16)17(20)12-9-6-5-7-10-13-19(21)22-2/h16-18,20H,3-15H2,1-2H3
InChIKeyRJVRNGLUQYYCBD-UHFFFAOYSA-N
XLogP4.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 8-[(2S,3R,5R)-3-hydroxy-5-(1-hydroxyhexyl)oxolan-2-yl]octanoate
CID 11221640
methyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate
CID 71389588
methyl 4-(6-heptadecyloxan-2-yl)butanoate
CID 543638
1-(5-ethyloxolan-2-yl)tridecan-1-ol
CID 20670075
methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate
CID 11976908
(1S,4S)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-4-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butane-1,4-diol
CID 11988735
methyl 7-[(1S,2R)-2-(1-hydroxyoctyl)-5-oxocyclopentyl]heptanoate
CID 70635296
methyl 8-[(3S,5S)-5-octyl-1,2,4-trioxolan-3-yl]octanoate
CID 101103058
(3S,5R)-5-[7-[(2R,5R)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-propanoyloxolan-2-one
CID 162930297
(3S,5S)-5-[7-[(2S,5R)-5-[(1R,4S)-1,4-dihydroxy-4-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-(2-oxopropyl)oxolan-2-one
CID 10651716
5-[7-[(5S)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-(2-oxopropyl)oxolan-2-one
CID 10077869
(3S,5R)-5-[6-[(2R,5R)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]hexyl]-3-(2-oxopropyl)oxolan-2-one
CID 162949641

Frequently Asked Questions

What is the IUPAC name of methyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate?
The IUPAC name of methyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate (CID 54270622) is methyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate.
What is the SMILES notation for methyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate?
The canonical SMILES for methyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate is CCCCCC1CCC(C(O)CCCCCCCC(=O)OC)O1.
What is the InChIKey of methyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate?
The InChIKey is RJVRNGLUQYYCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-3-4-8-11-16-14-15-18(23-16)17(20)12-9-6-5-7-10-13-19(21)22-2/h16-18,20H,3-15H2,1-2H3.
What are the key properties of methyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate?
methyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate has a molecular weight of 328.49 g/mol, XLogP of 4.38, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate is sourced from PubChem (CID 54270622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).