5-heptyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione

C17H26O3 — CID 122183878

IUPAC5-heptyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCC1=CC(=O)C(C(C)C)=C(OC)C1=O
InChIInChI=1S/C17H26O3/c1-5-6-7-8-9-10-13-11-14(18)15(12(2)3)17(20-4)16(13)19/h11-12H,5-10H2,1-4H3
InChIKeyDDCWRCBTMXQMOC-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.98
Rot. Bonds8

About 5-heptyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione

5-heptyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 122183878) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 5-heptyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-heptyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID122183878
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name5-heptyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCC1=CC(=O)C(C(C)C)=C(OC)C1=O
InChIInChI=1S/C17H26O3/c1-5-6-7-8-9-10-13-11-14(18)15(12(2)3)17(20-4)16(13)19/h11-12H,5-10H2,1-4H3
InChIKeyDDCWRCBTMXQMOC-UHFFFAOYSA-N
XLogP3.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 5-heptyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-heptyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione (CID 122183878) is 5-heptyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-heptyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-heptyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione is CCCCCCCC1=CC(=O)C(C(C)C)=C(OC)C1=O.
What is the InChIKey of 5-heptyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is DDCWRCBTMXQMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-5-6-7-8-9-10-13-11-14(18)15(12(2)3)17(20-4)16(13)19/h11-12H,5-10H2,1-4H3.
What are the key properties of 5-heptyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
5-heptyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 278.39 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 122183878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).