1-hydroxypropan-2-yl 6-hydroxyhexanoate

C9H18O4 — CID 58519851

IUPAC1-hydroxypropan-2-yl 6-hydroxyhexanoate
SMILESCC(CO)OC(=O)CCCCCO
InChIInChI=1S/C9H18O4/c1-8(7-11)13-9(12)5-3-2-4-6-10/h8,10-11H,2-7H2,1H3
InChIKeyJGGHVRJLUGFGBQ-UHFFFAOYSA-N
MW190.24 g/mol
LogP0.46
Rot. Bonds7

About 1-hydroxypropan-2-yl 6-hydroxyhexanoate

1-hydroxypropan-2-yl 6-hydroxyhexanoate (PubChem CID 58519851) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 1-hydroxypropan-2-yl 6-hydroxyhexanoate.

Molecular Properties

Compound Name1-hydroxypropan-2-yl 6-hydroxyhexanoate
PubChem CID58519851
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name1-hydroxypropan-2-yl 6-hydroxyhexanoate
SMILESCC(CO)OC(=O)CCCCCO
InChIInChI=1S/C9H18O4/c1-8(7-11)13-9(12)5-3-2-4-6-10/h8,10-11H,2-7H2,1H3
InChIKeyJGGHVRJLUGFGBQ-UHFFFAOYSA-N
XLogP0.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxypropan-2-yl henicosanoate
CID 102118706
1-hydroxypropan-2-yl octadecanoate
CID 19818079
bis(6-hydroxyhexan-2-yl) hexanedioate
CID 57127239
butane-1,4-diol;2-octanoyloxypropyl octanoate
CID 160752917
dodecan-1-ol;propan-2-yl tetradecanoate
CID 88656625
dibutan-2-yl octanedioate
CID 593779
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
1-hydroxypropan-2-yl 11-(3-methyloxiran-2-yl)undecanoate
CID 101288809
4-hydroxybutan-2-yl octadecanoate
CID 71324433
5-[8-(16-hydroxyhexadecanoyloxy)octanoyloxy]hexanoic acid
CID 118438083
(3-hydroxy-2-methylpropyl) 18-hydroxyoctadecanoate
CID 134251650
4-hexadecanoyloxypentan-2-yl octadecanoate
CID 86056824

Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropan-2-yl 6-hydroxyhexanoate?
The IUPAC name of 1-hydroxypropan-2-yl 6-hydroxyhexanoate (CID 58519851) is 1-hydroxypropan-2-yl 6-hydroxyhexanoate.
What is the SMILES notation for 1-hydroxypropan-2-yl 6-hydroxyhexanoate?
The canonical SMILES for 1-hydroxypropan-2-yl 6-hydroxyhexanoate is CC(CO)OC(=O)CCCCCO.
What is the InChIKey of 1-hydroxypropan-2-yl 6-hydroxyhexanoate?
The InChIKey is JGGHVRJLUGFGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-8(7-11)13-9(12)5-3-2-4-6-10/h8,10-11H,2-7H2,1H3.
What are the key properties of 1-hydroxypropan-2-yl 6-hydroxyhexanoate?
1-hydroxypropan-2-yl 6-hydroxyhexanoate has a molecular weight of 190.24 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropan-2-yl 6-hydroxyhexanoate is sourced from PubChem (CID 58519851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).