CID 100987146

C13H15O2 — CID 100987146

IUPAC—
SMILESC/[C]=C(\OC(=O)CCC)c1ccccc1
InChIInChI=1S/C13H15O2/c1-3-8-13(14)15-12(4-2)11-9-6-5-7-10-11/h5-7,9-10H,3,8H2,1-2H3
InChIKeyATXLLJCSWNRYOT-UHFFFAOYSA-N
MW203.26 g/mol
LogP3.19
Rot. Bonds4

About CID 100987146

CID 100987146 (PubChem CID 100987146) has the molecular formula C13H15O2 and a molecular weight of 203.26 g/mol.

Molecular Properties

Compound NameCID 100987146
PubChem CID100987146
Molecular FormulaC13H15O2
Molecular Weight203.26 g/mol
Exact Mass203.11
IUPAC Name—
SMILESC/[C]=C(\OC(=O)CCC)c1ccccc1
InChIInChI=1S/C13H15O2/c1-3-8-13(14)15-12(4-2)11-9-6-5-7-10-11/h5-7,9-10H,3,8H2,1-2H3
InChIKeyATXLLJCSWNRYOT-UHFFFAOYSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenylpropa-1,2-dienyl propanoate
CID 174457203
(2-phenylacetyl) butanoate
CID 54432060
(2-phenoxyacetyl) butanoate
CID 91385395
1-phenylbutan-1-one
CID 10315
phenyl butanoate
CID 20354
phenyl butanoate;phenyl propanoate
CID 139490117
octanoyl benzoate
CID 15556056
hexadecanoyl benzoate
CID 57040691
1-phenylbutan-1-one;hydrobromide
CID 139638507
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
butanoyl 3-methylbenzoate
CID 174819018

Frequently Asked Questions

What is the IUPAC name of CID 100987146?
The IUPAC name of CID 100987146 (CID 100987146) is not available.
What is the SMILES notation for CID 100987146?
The canonical SMILES for CID 100987146 is C/[C]=C(\OC(=O)CCC)c1ccccc1.
What is the InChIKey of CID 100987146?
The InChIKey is ATXLLJCSWNRYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15O2/c1-3-8-13(14)15-12(4-2)11-9-6-5-7-10-11/h5-7,9-10H,3,8H2,1-2H3.
What are the key properties of CID 100987146?
CID 100987146 has a molecular weight of 203.26 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 100987146 is sourced from PubChem (CID 100987146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).