(4Z)-6,7-dimethoxy-4-pentylidene-1H-isochromene-5,8-dione

C16H20O5 — CID 10424422

IUPAC(4Z)-6,7-dimethoxy-4-pentylidene-1H-isochromene-5,8-dione
SMILESCCCC/C=C1\COCC2=C1C(=O)C(OC)=C(OC)C2=O
InChIInChI=1S/C16H20O5/c1-4-5-6-7-10-8-21-9-11-12(10)14(18)16(20-3)15(19-2)13(11)17/h7H,4-6,8-9H2,1-3H3/b10-7+
InChIKeyAQUXYDHFALXOSC-JXMROGBWSA-N
MW292.33 g/mol
LogP2.09
Rot. Bonds5

About (4Z)-6,7-dimethoxy-4-pentylidene-1H-isochromene-5,8-dione

(4Z)-6,7-dimethoxy-4-pentylidene-1H-isochromene-5,8-dione (PubChem CID 10424422) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is (4Z)-6,7-dimethoxy-4-pentylidene-1H-isochromene-5,8-dione.

Molecular Properties

Compound Name(4Z)-6,7-dimethoxy-4-pentylidene-1H-isochromene-5,8-dione
PubChem CID10424422
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name(4Z)-6,7-dimethoxy-4-pentylidene-1H-isochromene-5,8-dione
SMILESCCCC/C=C1\COCC2=C1C(=O)C(OC)=C(OC)C2=O
InChIInChI=1S/C16H20O5/c1-4-5-6-7-10-8-21-9-11-12(10)14(18)16(20-3)15(19-2)13(11)17/h7H,4-6,8-9H2,1-3H3/b10-7+
InChIKeyAQUXYDHFALXOSC-JXMROGBWSA-N
XLogP2.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2,6-di(pentylidene)cyclohexan-1-one
CID 70979876
3-hexylideneoxolane-2,5-dione
CID 153403975
(3Z)-8-methoxy-3-nonylidene-4H-chromen-2-one
CID 101133445
(3Z)-3-pentylidenepiperidine-2,6-dione
CID 123499320
3-octylideneoxolane-2,5-dione
CID 90776314
1,2-di(pentylidene)cyclohexane
CID 11356709
(3Z)-3-decylideneoxolan-2-one
CID 13315995
(3Z)-3-butylidene-8-methoxy-4H-chromen-2-one
CID 101133442
(3Z,5S)-3-hexylidene-5-methyloxolan-2-one
CID 58599698
(2Z)-2-octylidenecyclopentan-1-one
CID 87161532
(2Z)-2-heptylidenecyclopentan-1-one
CID 56924121
(3Z,5R)-3-decylidene-5-methyloxolan-2-one
CID 124636115

Frequently Asked Questions

What is the IUPAC name of (4Z)-6,7-dimethoxy-4-pentylidene-1H-isochromene-5,8-dione?
The IUPAC name of (4Z)-6,7-dimethoxy-4-pentylidene-1H-isochromene-5,8-dione (CID 10424422) is (4Z)-6,7-dimethoxy-4-pentylidene-1H-isochromene-5,8-dione.
What is the SMILES notation for (4Z)-6,7-dimethoxy-4-pentylidene-1H-isochromene-5,8-dione?
The canonical SMILES for (4Z)-6,7-dimethoxy-4-pentylidene-1H-isochromene-5,8-dione is CCCC/C=C1\COCC2=C1C(=O)C(OC)=C(OC)C2=O.
What is the InChIKey of (4Z)-6,7-dimethoxy-4-pentylidene-1H-isochromene-5,8-dione?
The InChIKey is AQUXYDHFALXOSC-JXMROGBWSA-N. The full InChI is InChI=1S/C16H20O5/c1-4-5-6-7-10-8-21-9-11-12(10)14(18)16(20-3)15(19-2)13(11)17/h7H,4-6,8-9H2,1-3H3/b10-7+.
What are the key properties of (4Z)-6,7-dimethoxy-4-pentylidene-1H-isochromene-5,8-dione?
(4Z)-6,7-dimethoxy-4-pentylidene-1H-isochromene-5,8-dione has a molecular weight of 292.33 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-6,7-dimethoxy-4-pentylidene-1H-isochromene-5,8-dione is sourced from PubChem (CID 10424422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).