CID 101349541

C12H13 — CID 101349541

IUPAC—
SMILES[C]#Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C12H13/c1-5-10-6-8-11(9-7-10)12(2,3)4/h6-9H,2-4H3
InChIKeyFOLBOEIAUMTBHY-UHFFFAOYSA-N
MW157.24 g/mol
LogP2.92
Rot. Bonds

About CID 101349541

CID 101349541 (PubChem CID 101349541) has the molecular formula C12H13 and a molecular weight of 157.24 g/mol.

Molecular Properties

Compound NameCID 101349541
PubChem CID101349541
Molecular FormulaC12H13
Molecular Weight157.24 g/mol
Exact Mass157.10
IUPAC Name—
SMILES[C]#Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C12H13/c1-5-10-6-8-11(9-7-10)12(2,3)4/h6-9H,2-4H3
InChIKeyFOLBOEIAUMTBHY-UHFFFAOYSA-N
XLogP2.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 7407
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CID 7500
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CID 7809
P-Cymene
CID 7463
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CID 7247
Cumene
CID 7406
Butylbenzene
CID 7705
1-Ethenyl-4-methylbenzene
CID 12161
Pentylbenzene
CID 10864
Propylbenzene
CID 7668
Tert-Butylbenzene
CID 7366
4-tert-Butyltoluene
CID 7390

Frequently Asked Questions

What is the IUPAC name of CID 101349541?
The IUPAC name of CID 101349541 (CID 101349541) is not available.
What is the SMILES notation for CID 101349541?
The canonical SMILES for CID 101349541 is [C]#Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of CID 101349541?
The InChIKey is FOLBOEIAUMTBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13/c1-5-10-6-8-11(9-7-10)12(2,3)4/h6-9H,2-4H3.
What are the key properties of CID 101349541?
CID 101349541 has a molecular weight of 157.24 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101349541 is sourced from PubChem (CID 101349541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).