CID 134874127

C20H28O3 — CID 134874127

IUPAC—
SMILESCC1=CC[C@@]2(CC1)C(=C=O)CC[C@@H]1CC3(CC[C@@]12C)OCCO3
InChIInChI=1S/C20H28O3/c1-15-5-7-19(8-6-15)17(14-21)4-3-16-13-20(22-11-12-23-20)10-9-18(16,19)2/h5,16H,3-4,6-13H2,1-2H3/t16-,18+,19-/m1/s1
InChIKeyMPGQVDYKOLIUHE-NZSAHSFTSA-N
MW316.44 g/mol
LogP4.20
Rot. Bonds

About CID 134874127

CID 134874127 (PubChem CID 134874127) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol.

Molecular Properties

Compound NameCID 134874127
PubChem CID134874127
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name—
SMILESCC1=CC[C@@]2(CC1)C(=C=O)CC[C@@H]1CC3(CC[C@@]12C)OCCO3
InChIInChI=1S/C20H28O3/c1-15-5-7-19(8-6-15)17(14-21)4-3-16-13-20(22-11-12-23-20)10-9-18(16,19)2/h5,16H,3-4,6-13H2,1-2H3/t16-,18+,19-/m1/s1
InChIKeyMPGQVDYKOLIUHE-NZSAHSFTSA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134874127?
The IUPAC name of CID 134874127 (CID 134874127) is not available.
What is the SMILES notation for CID 134874127?
The canonical SMILES for CID 134874127 is CC1=CC[C@@]2(CC1)C(=C=O)CC[C@@H]1CC3(CC[C@@]12C)OCCO3.
What is the InChIKey of CID 134874127?
The InChIKey is MPGQVDYKOLIUHE-NZSAHSFTSA-N. The full InChI is InChI=1S/C20H28O3/c1-15-5-7-19(8-6-15)17(14-21)4-3-16-13-20(22-11-12-23-20)10-9-18(16,19)2/h5,16H,3-4,6-13H2,1-2H3/t16-,18+,19-/m1/s1.
What are the key properties of CID 134874127?
CID 134874127 has a molecular weight of 316.44 g/mol, XLogP of 4.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134874127 is sourced from PubChem (CID 134874127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).