(1-butanoyloxy-3-methoxycyclohexyl) butanoate

C15H26O5 — CID 159466894

IUPAC(1-butanoyloxy-3-methoxycyclohexyl) butanoate
SMILESCCCC(=O)OC1(OC(=O)CCC)CCCC(OC)C1
InChIInChI=1S/C15H26O5/c1-4-7-13(16)19-15(20-14(17)8-5-2)10-6-9-12(11-15)18-3/h12H,4-11H2,1-3H3
InChIKeyLVHLOQFCWNFOER-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.96
Rot. Bonds7

About (1-butanoyloxy-3-methoxycyclohexyl) butanoate

(1-butanoyloxy-3-methoxycyclohexyl) butanoate (PubChem CID 159466894) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is (1-butanoyloxy-3-methoxycyclohexyl) butanoate.

Molecular Properties

Compound Name(1-butanoyloxy-3-methoxycyclohexyl) butanoate
PubChem CID159466894
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name(1-butanoyloxy-3-methoxycyclohexyl) butanoate
SMILESCCCC(=O)OC1(OC(=O)CCC)CCCC(OC)C1
InChIInChI=1S/C15H26O5/c1-4-7-13(16)19-15(20-14(17)8-5-2)10-6-9-12(11-15)18-3/h12H,4-11H2,1-3H3
InChIKeyLVHLOQFCWNFOER-UHFFFAOYSA-N
XLogP2.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(1-hydroxy-3-methoxycyclohexyl)propanedioate
CID 106874291
3-methoxycyclohexane-1,1-dicarboxylic acid
CID 18968479
butyl 1-amino-3-methoxycyclohexane-1-carboxylate
CID 151543053
1,1,3-trimethoxycycloheptane
CID 86078996
2-[3-methoxy-1-(propylamino)cyclohexyl]acetic acid
CID 106874590
[(1R,2R,5S,6S)-1-tricyclo[4.3.1.12,5]undecanyl] butanoate
CID 125470294
copper;cyclohexyl butanoate
CID 67654151
3-methoxy-1-nonylcyclohexan-1-ol
CID 106873856
2-(1-amino-3-methoxycyclohexyl)acetic acid
CID 106874447
ethyl 3-methoxy-1-(propylamino)cyclohexane-1-carboxylate
CID 79637630
(2-methyl-1-bicyclo[2.2.1]hept-2-enyl) butanoate
CID 69302775
magnesium;cyclohexyl butanoate;hydride
CID 174620917

Frequently Asked Questions

What is the IUPAC name of (1-butanoyloxy-3-methoxycyclohexyl) butanoate?
The IUPAC name of (1-butanoyloxy-3-methoxycyclohexyl) butanoate (CID 159466894) is (1-butanoyloxy-3-methoxycyclohexyl) butanoate.
What is the SMILES notation for (1-butanoyloxy-3-methoxycyclohexyl) butanoate?
The canonical SMILES for (1-butanoyloxy-3-methoxycyclohexyl) butanoate is CCCC(=O)OC1(OC(=O)CCC)CCCC(OC)C1.
What is the InChIKey of (1-butanoyloxy-3-methoxycyclohexyl) butanoate?
The InChIKey is LVHLOQFCWNFOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-4-7-13(16)19-15(20-14(17)8-5-2)10-6-9-12(11-15)18-3/h12H,4-11H2,1-3H3.
What are the key properties of (1-butanoyloxy-3-methoxycyclohexyl) butanoate?
(1-butanoyloxy-3-methoxycyclohexyl) butanoate has a molecular weight of 286.37 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butanoyloxy-3-methoxycyclohexyl) butanoate is sourced from PubChem (CID 159466894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).