1-O-butyl 3-O-(1-cyclohexylethyl) 2-butylpropanedioate

C19H34O4 — CID 174872844

IUPAC1-O-butyl 3-O-(1-cyclohexylethyl) 2-butylpropanedioate
SMILESCCCCOC(=O)C(CCCC)C(=O)OC(C)C1CCCCC1
InChIInChI=1S/C19H34O4/c1-4-6-13-17(18(20)22-14-7-5-2)19(21)23-15(3)16-11-9-8-10-12-16/h15-17H,4-14H2,1-3H3
InChIKeyMJMUEKDJUNPPJS-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.65
Rot. Bonds10

About 1-O-butyl 3-O-(1-cyclohexylethyl) 2-butylpropanedioate

1-O-butyl 3-O-(1-cyclohexylethyl) 2-butylpropanedioate (PubChem CID 174872844) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-O-butyl 3-O-(1-cyclohexylethyl) 2-butylpropanedioate.

Molecular Properties

Compound Name1-O-butyl 3-O-(1-cyclohexylethyl) 2-butylpropanedioate
PubChem CID174872844
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name1-O-butyl 3-O-(1-cyclohexylethyl) 2-butylpropanedioate
SMILESCCCCOC(=O)C(CCCC)C(=O)OC(C)C1CCCCC1
InChIInChI=1S/C19H34O4/c1-4-6-13-17(18(20)22-14-7-5-2)19(21)23-15(3)16-11-9-8-10-12-16/h15-17H,4-14H2,1-3H3
InChIKeyMJMUEKDJUNPPJS-UHFFFAOYSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-butyl 4-O-(1-cyclopentylethyl) butanedioate
CID 91702667
butyl (2R)-2-cyclopentyl-2-hydroxyacetate
CID 177105637
bis[2-(2-butoxyethoxy)ethyl] 2-butylpropanedioate
CID 101278845
diethyl 2-(5-cyclopentylhexyl)propanedioate
CID 70540896
octyl 2-amino-2-cyclohexylacetate
CID 63539863
1-cycloheptylethyl undecanoate
CID 173328758
1-cyclohexylethyl tridecanoate
CID 173328864
1-cyclohexylethyl (2S)-2-aminopropanoate
CID 165176376
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
didocosyl 2-icosylpropanedioate
CID 139968255
diicosyl 2-icosylpropanedioate
CID 139968248
6-cyclohexyldecyl carbamate
CID 70556984

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-(1-cyclohexylethyl) 2-butylpropanedioate?
The IUPAC name of 1-O-butyl 3-O-(1-cyclohexylethyl) 2-butylpropanedioate (CID 174872844) is 1-O-butyl 3-O-(1-cyclohexylethyl) 2-butylpropanedioate.
What is the SMILES notation for 1-O-butyl 3-O-(1-cyclohexylethyl) 2-butylpropanedioate?
The canonical SMILES for 1-O-butyl 3-O-(1-cyclohexylethyl) 2-butylpropanedioate is CCCCOC(=O)C(CCCC)C(=O)OC(C)C1CCCCC1.
What is the InChIKey of 1-O-butyl 3-O-(1-cyclohexylethyl) 2-butylpropanedioate?
The InChIKey is MJMUEKDJUNPPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-4-6-13-17(18(20)22-14-7-5-2)19(21)23-15(3)16-11-9-8-10-12-16/h15-17H,4-14H2,1-3H3.
What are the key properties of 1-O-butyl 3-O-(1-cyclohexylethyl) 2-butylpropanedioate?
1-O-butyl 3-O-(1-cyclohexylethyl) 2-butylpropanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-(1-cyclohexylethyl) 2-butylpropanedioate is sourced from PubChem (CID 174872844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).