CID 78077726

C19H29NO3 — CID 78077726

IUPAC—
SMILESO=C1OC2C(CCC3(CC3)C3CCC4(CC4)C23)C1CNCCO
InChIInChI=1S/C19H29NO3/c21-10-9-20-11-13-12-1-3-18(5-6-18)14-2-4-19(7-8-19)15(14)16(12)23-17(13)22/h12-16,20-21H,1-11H2
InChIKeyCTUNQMUDHVXLQN-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.11
Rot. Bonds4

About CID 78077726

CID 78077726 (PubChem CID 78077726) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol.

Molecular Properties

Compound NameCID 78077726
PubChem CID78077726
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name—
SMILESO=C1OC2C(CCC3(CC3)C3CCC4(CC4)C23)C1CNCCO
InChIInChI=1S/C19H29NO3/c21-10-9-20-11-13-12-1-3-18(5-6-18)14-2-4-19(7-8-19)15(14)16(12)23-17(13)22/h12-16,20-21H,1-11H2
InChIKeyCTUNQMUDHVXLQN-UHFFFAOYSA-N
XLogP2.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.11
H-Bond Donors ≤ 52
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 CID 78077726?
The IUPAC name of CID 78077726 (CID 78077726) is not available.
What is the SMILES notation for CID 78077726?
The canonical SMILES for CID 78077726 is O=C1OC2C(CCC3(CC3)C3CCC4(CC4)C23)C1CNCCO.
What is the InChIKey of CID 78077726?
The InChIKey is CTUNQMUDHVXLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c21-10-9-20-11-13-12-1-3-18(5-6-18)14-2-4-19(7-8-19)15(14)16(12)23-17(13)22/h12-16,20-21H,1-11H2.
What are the key properties of CID 78077726?
CID 78077726 has a molecular weight of 319.45 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 78077726 is sourced from PubChem (CID 78077726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).