6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one

C14H18O — CID 70170867

IUPAC6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one
SMILESCCCC1CCC(=O)c2ccccc2C1
InChIInChI=1S/C14H18O/c1-2-5-11-8-9-14(15)13-7-4-3-6-12(13)10-11/h3-4,6-7,11H,2,5,8-10H2,1H3
InChIKeyNXTBPALANURJRG-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.62
Rot. Bonds2

About 6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one

6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one (PubChem CID 70170867) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one.

Molecular Properties

Compound Name6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one
PubChem CID70170867
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one
SMILESCCCC1CCC(=O)c2ccccc2C1
InChIInChI=1S/C14H18O/c1-2-5-11-8-9-14(15)13-7-4-3-6-12(13)10-11/h3-4,6-7,11H,2,5,8-10H2,1H3
InChIKeyNXTBPALANURJRG-UHFFFAOYSA-N
XLogP3.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one?
The IUPAC name of 6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one (CID 70170867) is 6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one.
What is the SMILES notation for 6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one?
The canonical SMILES for 6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one is CCCC1CCC(=O)c2ccccc2C1.
What is the InChIKey of 6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one?
The InChIKey is NXTBPALANURJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-2-5-11-8-9-14(15)13-7-4-3-6-12(13)10-11/h3-4,6-7,11H,2,5,8-10H2,1H3.
What are the key properties of 6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one?
6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one has a molecular weight of 202.30 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propyl-5,6,7,8-tetrahydrobenzo[7]annulen-9-one is sourced from PubChem (CID 70170867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).