2,3-dipropoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

C17H24O3 — CID 62731892

IUPAC2,3-dipropoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCCCOc1cc2c(cc1OCCC)C(=O)CCCC2
InChIInChI=1S/C17H24O3/c1-3-9-19-16-11-13-7-5-6-8-15(18)14(13)12-17(16)20-10-4-2/h11-12H,3-10H2,1-2H3
InChIKeyPHRTWQCISDPRSF-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.17
Rot. Bonds6

About 2,3-dipropoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

2,3-dipropoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (PubChem CID 62731892) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2,3-dipropoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name2,3-dipropoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
PubChem CID62731892
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name2,3-dipropoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCCCOc1cc2c(cc1OCCC)C(=O)CCCC2
InChIInChI=1S/C17H24O3/c1-3-9-19-16-11-13-7-5-6-8-15(18)14(13)12-17(16)20-10-4-2/h11-12H,3-10H2,1-2H3
InChIKeyPHRTWQCISDPRSF-UHFFFAOYSA-N
XLogP4.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dipropoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The IUPAC name of 2,3-dipropoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (CID 62731892) is 2,3-dipropoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.
What is the SMILES notation for 2,3-dipropoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The canonical SMILES for 2,3-dipropoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is CCCOc1cc2c(cc1OCCC)C(=O)CCCC2.
What is the InChIKey of 2,3-dipropoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The InChIKey is PHRTWQCISDPRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-3-9-19-16-11-13-7-5-6-8-15(18)14(13)12-17(16)20-10-4-2/h11-12H,3-10H2,1-2H3.
What are the key properties of 2,3-dipropoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
2,3-dipropoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one has a molecular weight of 276.38 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dipropoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 62731892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).