1-cyclopentyl-1,8-bis(2-methoxypropan-2-yloxy)octane-2,5-dione

C21H38O6 — CID 70609044

IUPAC1-cyclopentyl-1,8-bis(2-methoxypropan-2-yloxy)octane-2,5-dione
SMILESCOC(C)(C)OCCCC(=O)CCC(=O)C(OC(C)(C)OC)C1CCCC1
InChIInChI=1S/C21H38O6/c1-20(2,24-5)26-15-9-12-17(22)13-14-18(23)19(16-10-7-8-11-16)27-21(3,4)25-6/h16,19H,7-15H2,1-6H3
InChIKeyMJDPFTFUPTYPKX-UHFFFAOYSA-N
MW386.53 g/mol
LogP4.04
Rot. Bonds14

About 1-cyclopentyl-1,8-bis(2-methoxypropan-2-yloxy)octane-2,5-dione

1-cyclopentyl-1,8-bis(2-methoxypropan-2-yloxy)octane-2,5-dione (PubChem CID 70609044) has the molecular formula C21H38O6 and a molecular weight of 386.53 g/mol. Its IUPAC name is 1-cyclopentyl-1,8-bis(2-methoxypropan-2-yloxy)octane-2,5-dione.

Molecular Properties

Compound Name1-cyclopentyl-1,8-bis(2-methoxypropan-2-yloxy)octane-2,5-dione
PubChem CID70609044
Molecular FormulaC21H38O6
Molecular Weight386.53 g/mol
Exact Mass386.27
IUPAC Name1-cyclopentyl-1,8-bis(2-methoxypropan-2-yloxy)octane-2,5-dione
SMILESCOC(C)(C)OCCCC(=O)CCC(=O)C(OC(C)(C)OC)C1CCCC1
InChIInChI=1S/C21H38O6/c1-20(2,24-5)26-15-9-12-17(22)13-14-18(23)19(16-10-7-8-11-16)27-21(3,4)25-6/h16,19H,7-15H2,1-6H3
InChIKeyMJDPFTFUPTYPKX-UHFFFAOYSA-N
XLogP4.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-1,8-bis(2-methoxypropan-2-yloxy)octane-2,5-dione?
The IUPAC name of 1-cyclopentyl-1,8-bis(2-methoxypropan-2-yloxy)octane-2,5-dione (CID 70609044) is 1-cyclopentyl-1,8-bis(2-methoxypropan-2-yloxy)octane-2,5-dione.
What is the SMILES notation for 1-cyclopentyl-1,8-bis(2-methoxypropan-2-yloxy)octane-2,5-dione?
The canonical SMILES for 1-cyclopentyl-1,8-bis(2-methoxypropan-2-yloxy)octane-2,5-dione is COC(C)(C)OCCCC(=O)CCC(=O)C(OC(C)(C)OC)C1CCCC1.
What is the InChIKey of 1-cyclopentyl-1,8-bis(2-methoxypropan-2-yloxy)octane-2,5-dione?
The InChIKey is MJDPFTFUPTYPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O6/c1-20(2,24-5)26-15-9-12-17(22)13-14-18(23)19(16-10-7-8-11-16)27-21(3,4)25-6/h16,19H,7-15H2,1-6H3.
What are the key properties of 1-cyclopentyl-1,8-bis(2-methoxypropan-2-yloxy)octane-2,5-dione?
1-cyclopentyl-1,8-bis(2-methoxypropan-2-yloxy)octane-2,5-dione has a molecular weight of 386.53 g/mol, XLogP of 4.04, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-1,8-bis(2-methoxypropan-2-yloxy)octane-2,5-dione is sourced from PubChem (CID 70609044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).