cyclohexyl 2,3-dihydroxypropanoate;hexyl 2,3-dihydroxypropanoate

C18H34O8 — CID 166679999

IUPACcyclohexyl 2,3-dihydroxypropanoate;hexyl 2,3-dihydroxypropanoate
SMILESCCCCCCOC(=O)C(O)CO.O=C(OC1CCCCC1)C(O)CO
InChIInChI=1S/C9H16O4.C9H18O4/c10-6-8(11)9(12)13-7-4-2-1-3-5-7;1-2-3-4-5-6-13-9(12)8(11)7-10/h7-8,10-11H,1-6H2;8,10-11H,2-7H2,1H3
InChIKeyKYACBVSIDLQJKP-UHFFFAOYSA-N
MW378.46 g/mol
LogP0.68
Rot. Bonds10

About cyclohexyl 2,3-dihydroxypropanoate;hexyl 2,3-dihydroxypropanoate

cyclohexyl 2,3-dihydroxypropanoate;hexyl 2,3-dihydroxypropanoate (PubChem CID 166679999) has the molecular formula C18H34O8 and a molecular weight of 378.46 g/mol. Its IUPAC name is cyclohexyl 2,3-dihydroxypropanoate;hexyl 2,3-dihydroxypropanoate.

Molecular Properties

Compound Namecyclohexyl 2,3-dihydroxypropanoate;hexyl 2,3-dihydroxypropanoate
PubChem CID166679999
Molecular FormulaC18H34O8
Molecular Weight378.46 g/mol
Exact Mass378.23
IUPAC Namecyclohexyl 2,3-dihydroxypropanoate;hexyl 2,3-dihydroxypropanoate
SMILESCCCCCCOC(=O)C(O)CO.O=C(OC1CCCCC1)C(O)CO
InChIInChI=1S/C9H16O4.C9H18O4/c10-6-8(11)9(12)13-7-4-2-1-3-5-7;1-2-3-4-5-6-13-9(12)8(11)7-10/h7-8,10-11H,1-6H2;8,10-11H,2-7H2,1H3
InChIKeyKYACBVSIDLQJKP-UHFFFAOYSA-N
XLogP0.68
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tetradecyl 2,3-dihydroxypropanoate
CID 23624049
tridecyl 2,3-dihydroxypropanoate
CID 141488973
cyclobutyl 2,3-dihydroxypropanoate
CID 141365540
2-O-cyclohexyl 1-O-hexyl oxalate
CID 6421307
4-O-cycloheptyl 1-O-octadecyl butanedioate
CID 91710592
8-hydroxyoctyl 2-hydroxyoctadecanoate
CID 88959227
octyl 2-amino-2-cyclohexylacetate
CID 63539863
octadecyl 2-hydroxydocosanoate
CID 22753830
octacosyl 2-hydroxyoctadecanoate
CID 152554946
2-O-cyclobutyl 1-O-tridecyl oxalate
CID 6420623
cycloheptyl (2S)-4-amino-2-hydroxybutanoate
CID 107837588
1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate
CID 66984479

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2,3-dihydroxypropanoate;hexyl 2,3-dihydroxypropanoate?
The IUPAC name of cyclohexyl 2,3-dihydroxypropanoate;hexyl 2,3-dihydroxypropanoate (CID 166679999) is cyclohexyl 2,3-dihydroxypropanoate;hexyl 2,3-dihydroxypropanoate.
What is the SMILES notation for cyclohexyl 2,3-dihydroxypropanoate;hexyl 2,3-dihydroxypropanoate?
The canonical SMILES for cyclohexyl 2,3-dihydroxypropanoate;hexyl 2,3-dihydroxypropanoate is CCCCCCOC(=O)C(O)CO.O=C(OC1CCCCC1)C(O)CO.
What is the InChIKey of cyclohexyl 2,3-dihydroxypropanoate;hexyl 2,3-dihydroxypropanoate?
The InChIKey is KYACBVSIDLQJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4.C9H18O4/c10-6-8(11)9(12)13-7-4-2-1-3-5-7;1-2-3-4-5-6-13-9(12)8(11)7-10/h7-8,10-11H,1-6H2;8,10-11H,2-7H2,1H3.
What are the key properties of cyclohexyl 2,3-dihydroxypropanoate;hexyl 2,3-dihydroxypropanoate?
cyclohexyl 2,3-dihydroxypropanoate;hexyl 2,3-dihydroxypropanoate has a molecular weight of 378.46 g/mol, XLogP of 0.68, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2,3-dihydroxypropanoate;hexyl 2,3-dihydroxypropanoate is sourced from PubChem (CID 166679999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).