CID 135042991

C15H21O — CID 135042991

IUPAC—
SMILESCC(C)(O)CCC=CC[CH]c1ccccc1
InChIInChI=1S/C15H21O/c1-15(2,16)13-9-4-3-6-10-14-11-7-5-8-12-14/h3-5,7-8,10-12,16H,6,9,13H2,1-2H3
InChIKeyZKVOUFHRZSQSEM-UHFFFAOYSA-N
MW217.33 g/mol
LogP3.74
Rot. Bonds6

About CID 135042991

CID 135042991 (PubChem CID 135042991) has the molecular formula C15H21O and a molecular weight of 217.33 g/mol.

Molecular Properties

Compound NameCID 135042991
PubChem CID135042991
Molecular FormulaC15H21O
Molecular Weight217.33 g/mol
Exact Mass217.16
IUPAC Name—
SMILESCC(C)(O)CCC=CC[CH]c1ccccc1
InChIInChI=1S/C15H21O/c1-15(2,16)13-9-4-3-6-10-14-11-7-5-8-12-14/h3-5,7-8,10-12,16H,6,9,13H2,1-2H3
InChIKeyZKVOUFHRZSQSEM-UHFFFAOYSA-N
XLogP3.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 135042991?
The IUPAC name of CID 135042991 (CID 135042991) is not available.
What is the SMILES notation for CID 135042991?
The canonical SMILES for CID 135042991 is CC(C)(O)CCC=CC[CH]c1ccccc1.
What is the InChIKey of CID 135042991?
The InChIKey is ZKVOUFHRZSQSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21O/c1-15(2,16)13-9-4-3-6-10-14-11-7-5-8-12-14/h3-5,7-8,10-12,16H,6,9,13H2,1-2H3.
What are the key properties of CID 135042991?
CID 135042991 has a molecular weight of 217.33 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135042991 is sourced from PubChem (CID 135042991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).