CID 140959559

C17H30NO5 — CID 140959559

IUPAC—
SMILESCC1(C)CC(COOC2CCC(OC=O)CC2)CC(C)(C)N1[O]
InChIInChI=1S/C17H30NO5/c1-16(2)9-13(10-17(3,4)18(16)20)11-22-23-15-7-5-14(6-8-15)21-12-19/h12-15H,5-11H2,1-4H3
InChIKeyLJNBVXTVUWGWHQ-UHFFFAOYSA-N
MW328.43 g/mol
LogP3.03
Rot. Bonds6

About CID 140959559

CID 140959559 (PubChem CID 140959559) has the molecular formula C17H30NO5 and a molecular weight of 328.43 g/mol.

Molecular Properties

Compound NameCID 140959559
PubChem CID140959559
Molecular FormulaC17H30NO5
Molecular Weight328.43 g/mol
Exact Mass328.21
IUPAC Name—
SMILESCC1(C)CC(COOC2CCC(OC=O)CC2)CC(C)(C)N1[O]
InChIInChI=1S/C17H30NO5/c1-16(2)9-13(10-17(3,4)18(16)20)11-22-23-15-7-5-14(6-8-15)21-12-19/h12-15H,5-11H2,1-4H3
InChIKeyLJNBVXTVUWGWHQ-UHFFFAOYSA-N
XLogP3.03
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 140959559?
The IUPAC name of CID 140959559 (CID 140959559) is not available.
What is the SMILES notation for CID 140959559?
The canonical SMILES for CID 140959559 is CC1(C)CC(COOC2CCC(OC=O)CC2)CC(C)(C)N1[O].
What is the InChIKey of CID 140959559?
The InChIKey is LJNBVXTVUWGWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30NO5/c1-16(2)9-13(10-17(3,4)18(16)20)11-22-23-15-7-5-14(6-8-15)21-12-19/h12-15H,5-11H2,1-4H3.
What are the key properties of CID 140959559?
CID 140959559 has a molecular weight of 328.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140959559 is sourced from PubChem (CID 140959559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).