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

C14H24O5 — CID 155238092

IUPAC2-carboxyoxyethyl 2-(3,3-dimethylcyclohexyl)propanoate
SMILESCC(C(=O)OCCOC(=O)O)C1CCCC(C)(C)C1
InChIInChI=1S/C14H24O5/c1-10(11-5-4-6-14(2,3)9-11)12(15)18-7-8-19-13(16)17/h10-11H,4-9H2,1-3H3,(H,16,17)
InChIKeyHQXRVBBCNDEIDQ-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.08
Rot. Bonds5

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

2-carboxyoxyethyl 2-(3,3-dimethylcyclohexyl)propanoate (PubChem CID 155238092) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-carboxyoxyethyl 2-(3,3-dimethylcyclohexyl)propanoate.

Molecular Properties

Compound Name2-carboxyoxyethyl 2-(3,3-dimethylcyclohexyl)propanoate
PubChem CID155238092
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name2-carboxyoxyethyl 2-(3,3-dimethylcyclohexyl)propanoate
SMILESCC(C(=O)OCCOC(=O)O)C1CCCC(C)(C)C1
InChIInChI=1S/C14H24O5/c1-10(11-5-4-6-14(2,3)9-11)12(15)18-7-8-19-13(16)17/h10-11H,4-9H2,1-3H3,(H,16,17)
InChIKeyHQXRVBBCNDEIDQ-UHFFFAOYSA-N
XLogP3.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
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 2-carboxyoxyethyl 2-(3,3-dimethylcyclohexyl)propanoate?
The IUPAC name of 2-carboxyoxyethyl 2-(3,3-dimethylcyclohexyl)propanoate (CID 155238092) is 2-carboxyoxyethyl 2-(3,3-dimethylcyclohexyl)propanoate.
What is the SMILES notation for 2-carboxyoxyethyl 2-(3,3-dimethylcyclohexyl)propanoate?
The canonical SMILES for 2-carboxyoxyethyl 2-(3,3-dimethylcyclohexyl)propanoate is CC(C(=O)OCCOC(=O)O)C1CCCC(C)(C)C1.
What is the InChIKey of 2-carboxyoxyethyl 2-(3,3-dimethylcyclohexyl)propanoate?
The InChIKey is HQXRVBBCNDEIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c1-10(11-5-4-6-14(2,3)9-11)12(15)18-7-8-19-13(16)17/h10-11H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 2-carboxyoxyethyl 2-(3,3-dimethylcyclohexyl)propanoate?
2-carboxyoxyethyl 2-(3,3-dimethylcyclohexyl)propanoate has a molecular weight of 272.34 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyoxyethyl 2-(3,3-dimethylcyclohexyl)propanoate is sourced from PubChem (CID 155238092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).