CID 59117747

C8H15O — CID 59117747

IUPAC—
SMILESC=COCCC(C)[CH]C
InChIInChI=1S/C8H15O/c1-4-8(3)6-7-9-5-2/h4-5,8H,2,6-7H2,1,3H3
InChIKeyYBJAVFOIMOWMJQ-UHFFFAOYSA-N
MW127.21 g/mol
LogP2.40
Rot. Bonds5

About CID 59117747

CID 59117747 (PubChem CID 59117747) has the molecular formula C8H15O and a molecular weight of 127.21 g/mol.

Molecular Properties

Compound NameCID 59117747
PubChem CID59117747
Molecular FormulaC8H15O
Molecular Weight127.21 g/mol
Exact Mass127.11
IUPAC Name—
SMILESC=COCCC(C)[CH]C
InChIInChI=1S/C8H15O/c1-4-8(3)6-7-9-5-2/h4-5,8H,2,6-7H2,1,3H3
InChIKeyYBJAVFOIMOWMJQ-UHFFFAOYSA-N
XLogP2.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59117747?
The IUPAC name of CID 59117747 (CID 59117747) is not available.
What is the SMILES notation for CID 59117747?
The canonical SMILES for CID 59117747 is C=COCCC(C)[CH]C.
What is the InChIKey of CID 59117747?
The InChIKey is YBJAVFOIMOWMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O/c1-4-8(3)6-7-9-5-2/h4-5,8H,2,6-7H2,1,3H3.
What are the key properties of CID 59117747?
CID 59117747 has a molecular weight of 127.21 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59117747 is sourced from PubChem (CID 59117747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).