1-propan-2-ylcyclohepta-1,3-diene

C10H16 — CID 20800715

IUPAC1-propan-2-ylcyclohepta-1,3-diene
SMILESCC(C)C1=CC=CCCC1
InChIInChI=1S/C10H16/c1-9(2)10-7-5-3-4-6-8-10/h3,5,7,9H,4,6,8H2,1-2H3
InChIKeyCGUJTLIIJUYJBW-UHFFFAOYSA-N
MW136.24 g/mol
LogP3.31
Rot. Bonds1

About 1-propan-2-ylcyclohepta-1,3-diene

1-propan-2-ylcyclohepta-1,3-diene (PubChem CID 20800715) has the molecular formula C10H16 and a molecular weight of 136.24 g/mol. Its IUPAC name is 1-propan-2-ylcyclohepta-1,3-diene.

Molecular Properties

Compound Name1-propan-2-ylcyclohepta-1,3-diene
PubChem CID20800715
Molecular FormulaC10H16
Molecular Weight136.24 g/mol
Exact Mass136.13
IUPAC Name1-propan-2-ylcyclohepta-1,3-diene
SMILESCC(C)C1=CC=CCCC1
InChIInChI=1S/C10H16/c1-9(2)10-7-5-3-4-6-8-10/h3,5,7,9H,4,6,8H2,1-2H3
InChIKeyCGUJTLIIJUYJBW-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylcyclohepta-1,3-diene?
The IUPAC name of 1-propan-2-ylcyclohepta-1,3-diene (CID 20800715) is 1-propan-2-ylcyclohepta-1,3-diene.
What is the SMILES notation for 1-propan-2-ylcyclohepta-1,3-diene?
The canonical SMILES for 1-propan-2-ylcyclohepta-1,3-diene is CC(C)C1=CC=CCCC1.
What is the InChIKey of 1-propan-2-ylcyclohepta-1,3-diene?
The InChIKey is CGUJTLIIJUYJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16/c1-9(2)10-7-5-3-4-6-8-10/h3,5,7,9H,4,6,8H2,1-2H3.
What are the key properties of 1-propan-2-ylcyclohepta-1,3-diene?
1-propan-2-ylcyclohepta-1,3-diene has a molecular weight of 136.24 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylcyclohepta-1,3-diene is sourced from PubChem (CID 20800715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).