4-propan-2-ylcyclohexa-1,2-diene

C9H14 — CID 123445318

IUPAC4-propan-2-ylcyclohexa-1,2-diene
SMILESCC(C)C1C=C=CCC1
InChIInChI=1S/C9H14/c1-8(2)9-6-4-3-5-7-9/h3,7-9H,4,6H2,1-2H3
InChIKeyWPWPXXZTQQAMPO-UHFFFAOYSA-N
MW122.21 g/mol
LogP2.76
Rot. Bonds1

About 4-propan-2-ylcyclohexa-1,2-diene

4-propan-2-ylcyclohexa-1,2-diene (PubChem CID 123445318) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is 4-propan-2-ylcyclohexa-1,2-diene.

Molecular Properties

Compound Name4-propan-2-ylcyclohexa-1,2-diene
PubChem CID123445318
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name4-propan-2-ylcyclohexa-1,2-diene
SMILESCC(C)C1C=C=CCC1
InChIInChI=1S/C9H14/c1-8(2)9-6-4-3-5-7-9/h3,7-9H,4,6H2,1-2H3
InChIKeyWPWPXXZTQQAMPO-UHFFFAOYSA-N
XLogP2.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylcyclohexa-1,2-diene?
The IUPAC name of 4-propan-2-ylcyclohexa-1,2-diene (CID 123445318) is 4-propan-2-ylcyclohexa-1,2-diene.
What is the SMILES notation for 4-propan-2-ylcyclohexa-1,2-diene?
The canonical SMILES for 4-propan-2-ylcyclohexa-1,2-diene is CC(C)C1C=C=CCC1.
What is the InChIKey of 4-propan-2-ylcyclohexa-1,2-diene?
The InChIKey is WPWPXXZTQQAMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-8(2)9-6-4-3-5-7-9/h3,7-9H,4,6H2,1-2H3.
What are the key properties of 4-propan-2-ylcyclohexa-1,2-diene?
4-propan-2-ylcyclohexa-1,2-diene has a molecular weight of 122.21 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylcyclohexa-1,2-diene is sourced from PubChem (CID 123445318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).