2-hexyl-3-methoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C20H26O3 — CID 87717037

IUPAC2-hexyl-3-methoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCCCCCCc1cc2c3c(c(=O)oc2cc1OC)CCCC3
InChIInChI=1S/C20H26O3/c1-3-4-5-6-9-14-12-17-15-10-7-8-11-16(15)20(21)23-19(17)13-18(14)22-2/h12-13H,3-11H2,1-2H3
InChIKeySXNLGAZYLFEUAA-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.80
Rot. Bonds6

About 2-hexyl-3-methoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

2-hexyl-3-methoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 87717037) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-hexyl-3-methoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name2-hexyl-3-methoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID87717037
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name2-hexyl-3-methoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCCCCCCc1cc2c3c(c(=O)oc2cc1OC)CCCC3
InChIInChI=1S/C20H26O3/c1-3-4-5-6-9-14-12-17-15-10-7-8-11-16(15)20(21)23-19(17)13-18(14)22-2/h12-13H,3-11H2,1-2H3
InChIKeySXNLGAZYLFEUAA-UHFFFAOYSA-N
XLogP4.80
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-3-methoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 2-hexyl-3-methoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 87717037) is 2-hexyl-3-methoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 2-hexyl-3-methoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 2-hexyl-3-methoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is CCCCCCc1cc2c3c(c(=O)oc2cc1OC)CCCC3.
What is the InChIKey of 2-hexyl-3-methoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is SXNLGAZYLFEUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c1-3-4-5-6-9-14-12-17-15-10-7-8-11-16(15)20(21)23-19(17)13-18(14)22-2/h12-13H,3-11H2,1-2H3.
What are the key properties of 2-hexyl-3-methoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
2-hexyl-3-methoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 314.43 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3-methoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 87717037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).