butanoic acid;1-cyclohexylethyl acetate

C14H26O4 — CID 175401865

IUPACbutanoic acid;1-cyclohexylethyl acetate
SMILESCC(=O)OC(C)C1CCCCC1.CCCC(=O)O
InChIInChI=1S/C10H18O2.C4H8O2/c1-8(12-9(2)11)10-6-4-3-5-7-10;1-2-3-4(5)6/h8,10H,3-7H2,1-2H3;2-3H2,1H3,(H,5,6)
InChIKeyPRWMDCKNZPYRPK-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.39
Rot. Bonds4

About butanoic acid;1-cyclohexylethyl acetate

butanoic acid;1-cyclohexylethyl acetate (PubChem CID 175401865) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is butanoic acid;1-cyclohexylethyl acetate.

Molecular Properties

Compound Namebutanoic acid;1-cyclohexylethyl acetate
PubChem CID175401865
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namebutanoic acid;1-cyclohexylethyl acetate
SMILESCC(=O)OC(C)C1CCCCC1.CCCC(=O)O
InChIInChI=1S/C10H18O2.C4H8O2/c1-8(12-9(2)11)10-6-4-3-5-7-10;1-2-3-4(5)6/h8,10H,3-7H2,1-2H3;2-3H2,1H3,(H,5,6)
InChIKeyPRWMDCKNZPYRPK-UHFFFAOYSA-N
XLogP3.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopentylethyl acetate
CID 12705472
1-cycloheptylethyl undecanoate
CID 173328758
1-cyclohexylethyl tridecanoate
CID 173328864
acetyl acetate;(1R)-1-cyclohexylethanol;(1S)-1-cyclohexylethanol;[(1R)-1-cyclohexylethyl] acetate;[(1S)-1-cyclohexylethyl] acetate
CID 158946154
butanoic acid;cyclohexane;propan-2-ol
CID 70428502
acetic acid;butanoic acid;cyclohexane
CID 69297326
1-O-butyl 4-O-(1-cyclopentylethyl) butanedioate
CID 91702667
2-acetyloxy-2-cyclohexylacetic acid
CID 14528553
2-methylhexan-3-one;propan-2-ylcyclohexane
CID 166117967
magnesium;butanoic acid;cyclohexane;hydride
CID 174620918
5-cyclohexyl-4-methylhexanoic acid
CID 174468115
[(2S)-1-cyclododecylpropan-2-yl] acetate
CID 7452366

Frequently Asked Questions

What is the IUPAC name of butanoic acid;1-cyclohexylethyl acetate?
The IUPAC name of butanoic acid;1-cyclohexylethyl acetate (CID 175401865) is butanoic acid;1-cyclohexylethyl acetate.
What is the SMILES notation for butanoic acid;1-cyclohexylethyl acetate?
The canonical SMILES for butanoic acid;1-cyclohexylethyl acetate is CC(=O)OC(C)C1CCCCC1.CCCC(=O)O.
What is the InChIKey of butanoic acid;1-cyclohexylethyl acetate?
The InChIKey is PRWMDCKNZPYRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2.C4H8O2/c1-8(12-9(2)11)10-6-4-3-5-7-10;1-2-3-4(5)6/h8,10H,3-7H2,1-2H3;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;1-cyclohexylethyl acetate?
butanoic acid;1-cyclohexylethyl acetate has a molecular weight of 258.36 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;1-cyclohexylethyl acetate is sourced from PubChem (CID 175401865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).