CID 140538978

C17H24NO3 — CID 140538978

IUPAC—
SMILESCC[N]C[C@@H]1C(=O)O[C@H]2[C@H]1CCC1(C)O[C@@]13CC=C(C)[C@H]23
InChIInChI=1S/C17H24NO3/c1-4-18-9-12-11-6-7-16(3)17(21-16)8-5-10(2)13(17)14(11)20-15(12)19/h5,11-14H,4,6-9H2,1-3H3/t11-,12-,13+,14-,16?,17+/m0/s1
InChIKeyMVHORSTXVPUNNJ-ZPLMNYOISA-N
MW290.38 g/mol
LogP2.06
Rot. Bonds3

About CID 140538978

CID 140538978 (PubChem CID 140538978) has the molecular formula C17H24NO3 and a molecular weight of 290.38 g/mol.

Molecular Properties

Compound NameCID 140538978
PubChem CID140538978
Molecular FormulaC17H24NO3
Molecular Weight290.38 g/mol
Exact Mass290.18
IUPAC Name—
SMILESCC[N]C[C@@H]1C(=O)O[C@H]2[C@H]1CCC1(C)O[C@@]13CC=C(C)[C@H]23
InChIInChI=1S/C17H24NO3/c1-4-18-9-12-11-6-7-16(3)17(21-16)8-5-10(2)13(17)14(11)20-15(12)19/h5,11-14H,4,6-9H2,1-3H3/t11-,12-,13+,14-,16?,17+/m0/s1
InChIKeyMVHORSTXVPUNNJ-ZPLMNYOISA-N
XLogP2.06
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 140538978?
The IUPAC name of CID 140538978 (CID 140538978) is not available.
What is the SMILES notation for CID 140538978?
The canonical SMILES for CID 140538978 is CC[N]C[C@@H]1C(=O)O[C@H]2[C@H]1CCC1(C)O[C@@]13CC=C(C)[C@H]23.
What is the InChIKey of CID 140538978?
The InChIKey is MVHORSTXVPUNNJ-ZPLMNYOISA-N. The full InChI is InChI=1S/C17H24NO3/c1-4-18-9-12-11-6-7-16(3)17(21-16)8-5-10(2)13(17)14(11)20-15(12)19/h5,11-14H,4,6-9H2,1-3H3/t11-,12-,13+,14-,16?,17+/m0/s1.
What are the key properties of CID 140538978?
CID 140538978 has a molecular weight of 290.38 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140538978 is sourced from PubChem (CID 140538978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).