CID 134901852

C28H39OU — CID 134901852

IUPAC—
SMILESC[C]1[CH][C](C)[C](C)[C]1C.C[C]1[CH][C](C)[C](C)[C]1C.C[C]1[CH][C](C)[C](C)[C]1C.[C-]#[O+].[U]
InChIInChI=1S/3C9H13.CO.U/c3*1-6-5-7(2)9(4)8(6)3;1-2;/h3*5H,1-4H3;;
InChIKeyTVRVAVIDGQVLNJ-UHFFFAOYSA-N
MW629.65 g/mol
LogP7.71
Rot. Bonds

About CID 134901852

CID 134901852 (PubChem CID 134901852) has the molecular formula C28H39OU and a molecular weight of 629.65 g/mol.

Molecular Properties

Compound NameCID 134901852
PubChem CID134901852
Molecular FormulaC28H39OU
Molecular Weight629.65 g/mol
Exact Mass629.35
IUPAC Name—
SMILESC[C]1[CH][C](C)[C](C)[C]1C.C[C]1[CH][C](C)[C](C)[C]1C.C[C]1[CH][C](C)[C](C)[C]1C.[C-]#[O+].[U]
InChIInChI=1S/3C9H13.CO.U/c3*1-6-5-7(2)9(4)8(6)3;1-2;/h3*5H,1-4H3;;
InChIKeyTVRVAVIDGQVLNJ-UHFFFAOYSA-N
XLogP7.71
TPSA19.90 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.65
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134901852?
The IUPAC name of CID 134901852 (CID 134901852) is not available.
What is the SMILES notation for CID 134901852?
The canonical SMILES for CID 134901852 is C[C]1[CH][C](C)[C](C)[C]1C.C[C]1[CH][C](C)[C](C)[C]1C.C[C]1[CH][C](C)[C](C)[C]1C.[C-]#[O+].[U].
What is the InChIKey of CID 134901852?
The InChIKey is TVRVAVIDGQVLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H13.CO.U/c3*1-6-5-7(2)9(4)8(6)3;1-2;/h3*5H,1-4H3;;.
What are the key properties of CID 134901852?
CID 134901852 has a molecular weight of 629.65 g/mol, XLogP of 7.71, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134901852 is sourced from PubChem (CID 134901852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).