methyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate

C12H22O4 — CID 23533666

IUPACmethyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate
SMILESCOC(=O)C1(C(C)C)CCC(OC)(OC)C1
InChIInChI=1S/C12H22O4/c1-9(2)11(10(13)14-3)6-7-12(8-11,15-4)16-5/h9H,6-8H2,1-5H3
InChIKeySIEROBRQKKYFTF-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.97
Rot. Bonds4

About methyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate

methyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate (PubChem CID 23533666) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is methyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate
PubChem CID23533666
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namemethyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate
SMILESCOC(=O)C1(C(C)C)CCC(OC)(OC)C1
InChIInChI=1S/C12H22O4/c1-9(2)11(10(13)14-3)6-7-12(8-11,15-4)16-5/h9H,6-8H2,1-5H3
InChIKeySIEROBRQKKYFTF-UHFFFAOYSA-N
XLogP1.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate?
The IUPAC name of methyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate (CID 23533666) is methyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate?
The canonical SMILES for methyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate is COC(=O)C1(C(C)C)CCC(OC)(OC)C1.
What is the InChIKey of methyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate?
The InChIKey is SIEROBRQKKYFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-9(2)11(10(13)14-3)6-7-12(8-11,15-4)16-5/h9H,6-8H2,1-5H3.
What are the key properties of methyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate?
methyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate has a molecular weight of 230.30 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate is sourced from PubChem (CID 23533666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).