3-propanoyloxypropyl 2-(3,3-dimethylcyclohexyl)propanoate

C17H30O4 — CID 142609762

IUPAC3-propanoyloxypropyl 2-(3,3-dimethylcyclohexyl)propanoate
SMILESCCC(=O)OCCCOC(=O)C(C)C1CCCC(C)(C)C1
InChIInChI=1S/C17H30O4/c1-5-15(18)20-10-7-11-21-16(19)13(2)14-8-6-9-17(3,4)12-14/h13-14H,5-12H2,1-4H3
InChIKeyVZXNHKWRBVRUAW-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.73
Rot. Bonds7

About 3-propanoyloxypropyl 2-(3,3-dimethylcyclohexyl)propanoate

3-propanoyloxypropyl 2-(3,3-dimethylcyclohexyl)propanoate (PubChem CID 142609762) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 3-propanoyloxypropyl 2-(3,3-dimethylcyclohexyl)propanoate.

Molecular Properties

Compound Name3-propanoyloxypropyl 2-(3,3-dimethylcyclohexyl)propanoate
PubChem CID142609762
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name3-propanoyloxypropyl 2-(3,3-dimethylcyclohexyl)propanoate
SMILESCCC(=O)OCCCOC(=O)C(C)C1CCCC(C)(C)C1
InChIInChI=1S/C17H30O4/c1-5-15(18)20-10-7-11-21-16(19)13(2)14-8-6-9-17(3,4)12-14/h13-14H,5-12H2,1-4H3
InChIKeyVZXNHKWRBVRUAW-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propanoyloxypropyl 2-(3,3-dimethylcyclohexyl)propanoate?
The IUPAC name of 3-propanoyloxypropyl 2-(3,3-dimethylcyclohexyl)propanoate (CID 142609762) is 3-propanoyloxypropyl 2-(3,3-dimethylcyclohexyl)propanoate.
What is the SMILES notation for 3-propanoyloxypropyl 2-(3,3-dimethylcyclohexyl)propanoate?
The canonical SMILES for 3-propanoyloxypropyl 2-(3,3-dimethylcyclohexyl)propanoate is CCC(=O)OCCCOC(=O)C(C)C1CCCC(C)(C)C1.
What is the InChIKey of 3-propanoyloxypropyl 2-(3,3-dimethylcyclohexyl)propanoate?
The InChIKey is VZXNHKWRBVRUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-5-15(18)20-10-7-11-21-16(19)13(2)14-8-6-9-17(3,4)12-14/h13-14H,5-12H2,1-4H3.
What are the key properties of 3-propanoyloxypropyl 2-(3,3-dimethylcyclohexyl)propanoate?
3-propanoyloxypropyl 2-(3,3-dimethylcyclohexyl)propanoate has a molecular weight of 298.42 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propanoyloxypropyl 2-(3,3-dimethylcyclohexyl)propanoate is sourced from PubChem (CID 142609762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).