7,7-dimethyl-3-pentyl-6,8-dihydrochromene-2,5-dione

C16H22O3 — CID 134856157

IUPAC7,7-dimethyl-3-pentyl-6,8-dihydrochromene-2,5-dione
SMILESCCCCCc1cc2c(oc1=O)CC(C)(C)CC2=O
InChIInChI=1S/C16H22O3/c1-4-5-6-7-11-8-12-13(17)9-16(2,3)10-14(12)19-15(11)18/h8H,4-7,9-10H2,1-3H3
InChIKeyCGJFOHANMNLGJW-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.53
Rot. Bonds4

About 7,7-dimethyl-3-pentyl-6,8-dihydrochromene-2,5-dione

7,7-dimethyl-3-pentyl-6,8-dihydrochromene-2,5-dione (PubChem CID 134856157) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 7,7-dimethyl-3-pentyl-6,8-dihydrochromene-2,5-dione.

Molecular Properties

Compound Name7,7-dimethyl-3-pentyl-6,8-dihydrochromene-2,5-dione
PubChem CID134856157
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name7,7-dimethyl-3-pentyl-6,8-dihydrochromene-2,5-dione
SMILESCCCCCc1cc2c(oc1=O)CC(C)(C)CC2=O
InChIInChI=1S/C16H22O3/c1-4-5-6-7-11-8-12-13(17)9-16(2,3)10-14(12)19-15(11)18/h8H,4-7,9-10H2,1-3H3
InChIKeyCGJFOHANMNLGJW-UHFFFAOYSA-N
XLogP3.53
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-3-pentyl-6,8-dihydrochromene-2,5-dione?
The IUPAC name of 7,7-dimethyl-3-pentyl-6,8-dihydrochromene-2,5-dione (CID 134856157) is 7,7-dimethyl-3-pentyl-6,8-dihydrochromene-2,5-dione.
What is the SMILES notation for 7,7-dimethyl-3-pentyl-6,8-dihydrochromene-2,5-dione?
The canonical SMILES for 7,7-dimethyl-3-pentyl-6,8-dihydrochromene-2,5-dione is CCCCCc1cc2c(oc1=O)CC(C)(C)CC2=O.
What is the InChIKey of 7,7-dimethyl-3-pentyl-6,8-dihydrochromene-2,5-dione?
The InChIKey is CGJFOHANMNLGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-4-5-6-7-11-8-12-13(17)9-16(2,3)10-14(12)19-15(11)18/h8H,4-7,9-10H2,1-3H3.
What are the key properties of 7,7-dimethyl-3-pentyl-6,8-dihydrochromene-2,5-dione?
7,7-dimethyl-3-pentyl-6,8-dihydrochromene-2,5-dione has a molecular weight of 262.35 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-3-pentyl-6,8-dihydrochromene-2,5-dione is sourced from PubChem (CID 134856157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).