acetic acid;[4-tert-butyl-1-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl] acetate

C19H34O6 — CID 170334458

IUPACacetic acid;[4-tert-butyl-1-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl] acetate
SMILESCC(=O)O.CC(=O)OC1(CCC2OCCO2)CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H30O4.C2H4O2/c1-13(18)21-17(10-7-15-19-11-12-20-15)8-5-14(6-9-17)16(2,3)4;1-2(3)4/h14-15H,5-12H2,1-4H3;1H3,(H,3,4)
InChIKeyKCUIBRIBGFDLIO-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.77
Rot. Bonds4

About acetic acid;[4-tert-butyl-1-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl] acetate

acetic acid;[4-tert-butyl-1-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl] acetate (PubChem CID 170334458) has the molecular formula C19H34O6 and a molecular weight of 358.48 g/mol. Its IUPAC name is acetic acid;[4-tert-butyl-1-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl] acetate.

Molecular Properties

Compound Nameacetic acid;[4-tert-butyl-1-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl] acetate
PubChem CID170334458
Molecular FormulaC19H34O6
Molecular Weight358.48 g/mol
Exact Mass358.24
IUPAC Nameacetic acid;[4-tert-butyl-1-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl] acetate
SMILESCC(=O)O.CC(=O)OC1(CCC2OCCO2)CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H30O4.C2H4O2/c1-13(18)21-17(10-7-15-19-11-12-20-15)8-5-14(6-9-17)16(2,3)4;1-2(3)4/h14-15H,5-12H2,1-4H3;1H3,(H,3,4)
InChIKeyKCUIBRIBGFDLIO-UHFFFAOYSA-N
XLogP3.77
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze acetic acid;[4-tert-butyl-1-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[2-(1,3-dioxan-2-yl)ethyl]-4-propan-2-ylcyclohexyl] acetate
CID 175405242
(4-tert-butyl-1-ethylcyclohexyl) hydrogen carbonate
CID 135314707
(4-tert-butyl-1-ethynylcyclohexyl) acetate
CID 10987851
4-tert-butyl-1-[2-(oxolan-2-yl)ethyl]cyclohexane-1-carboxylic acid
CID 65161890
4-tert-butyl-1-(methoxymethyl)cyclohexane-1-carboxylic acid
CID 103975916
bis(4-tert-butyl-1-methylcyclohexyl) carbonate
CID 135314493
acetic acid;tert-butylcyclohexane
CID 69013500
methyl 4-tert-butyl-1-(hydroxymethyl)cyclohexane-1-carboxylate
CID 118380454
1-(bromomethyl)-4-tert-butyl-1-(2-methoxyethoxy)cyclohexane
CID 55036265
[4-tert-butyl-1-[3-(2-methoxyethoxy)propyl]cyclohexyl]methanol
CID 103415215
4-tert-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79424929
[4-tert-butyl-1-[2-(oxolan-2-yl)ethoxy]cyclohexyl]methanamine
CID 65158713

Frequently Asked Questions

What is the IUPAC name of acetic acid;[4-tert-butyl-1-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl] acetate?
The IUPAC name of acetic acid;[4-tert-butyl-1-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl] acetate (CID 170334458) is acetic acid;[4-tert-butyl-1-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl] acetate.
What is the SMILES notation for acetic acid;[4-tert-butyl-1-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl] acetate?
The canonical SMILES for acetic acid;[4-tert-butyl-1-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl] acetate is CC(=O)O.CC(=O)OC1(CCC2OCCO2)CCC(C(C)(C)C)CC1.
What is the InChIKey of acetic acid;[4-tert-butyl-1-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl] acetate?
The InChIKey is KCUIBRIBGFDLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4.C2H4O2/c1-13(18)21-17(10-7-15-19-11-12-20-15)8-5-14(6-9-17)16(2,3)4;1-2(3)4/h14-15H,5-12H2,1-4H3;1H3,(H,3,4).
What are the key properties of acetic acid;[4-tert-butyl-1-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl] acetate?
acetic acid;[4-tert-butyl-1-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl] acetate has a molecular weight of 358.48 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[4-tert-butyl-1-[2-(1,3-dioxolan-2-yl)ethyl]cyclohexyl] acetate is sourced from PubChem (CID 170334458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).