2,7-bis(4-methylpentyl)-8H-cyclohepta[b]naphthalene-5,11-dione

C27H34O2 — CID 134293365

IUPAC2,7-bis(4-methylpentyl)-8H-cyclohepta[b]naphthalene-5,11-dione
SMILESCC(C)CCCC1=CC2=C(C=CC1)C(=O)c1cc(CCCC(C)C)ccc1C2=O
InChIInChI=1S/C27H34O2/c1-18(2)8-5-10-20-12-7-13-22-24(16-20)27(29)23-15-14-21(11-6-9-19(3)4)17-25(23)26(22)28/h7,13-19H,5-6,8-12H2,1-4H3
InChIKeyZLZXNHSAGFVUBZ-UHFFFAOYSA-N
MW390.57 g/mol
LogP7.05
Rot. Bonds8

About 2,7-bis(4-methylpentyl)-8H-cyclohepta[b]naphthalene-5,11-dione

2,7-bis(4-methylpentyl)-8H-cyclohepta[b]naphthalene-5,11-dione (PubChem CID 134293365) has the molecular formula C27H34O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 2,7-bis(4-methylpentyl)-8H-cyclohepta[b]naphthalene-5,11-dione.

Molecular Properties

Compound Name2,7-bis(4-methylpentyl)-8H-cyclohepta[b]naphthalene-5,11-dione
PubChem CID134293365
Molecular FormulaC27H34O2
Molecular Weight390.57 g/mol
Exact Mass390.26
IUPAC Name2,7-bis(4-methylpentyl)-8H-cyclohepta[b]naphthalene-5,11-dione
SMILESCC(C)CCCC1=CC2=C(C=CC1)C(=O)c1cc(CCCC(C)C)ccc1C2=O
InChIInChI=1S/C27H34O2/c1-18(2)8-5-10-20-12-7-13-22-24(16-20)27(29)23-15-14-21(11-6-9-19(3)4)17-25(23)26(22)28/h7,13-19H,5-6,8-12H2,1-4H3
InChIKeyZLZXNHSAGFVUBZ-UHFFFAOYSA-N
XLogP7.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4,8-dimethylnonyl)-7-propylanthracene-9,10-dione
CID 134297767
2-(ethylamino)-7-(4-methylpentyl)naphthalene-1,4-dione
CID 86035639
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4-methylpentyl)anthracene-9,10-dione
CID 118545562
2-(ethylamino)-6-(4-methylpentyl)naphthalene-1,4-dione
CID 86035771
2-ethyl-7-(4-methylpentyl)benzo[f][1]benzofuran-4,9-dione
CID 71423033
2-(benzylamino)-7-(4-methylpentyl)naphthalene-1,4-dione
CID 86035761
[6-(4-methylpentyl)-1,4-dioxonaphthalen-2-yl] acetate
CID 11808737
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4,8-dimethylnonyl)anthracene-9,10-dione
CID 118545651
3,6-bis(5-methylhexyl)-9H-fluorene
CID 141425162
6-hexyl-1,2,3,4-tetrahydroanthracene-9,10-dione
CID 57083921
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[(E)-4,8-dimethylnon-3-enyl]anthracene-9,10-dione
CID 118545521
2,6-diethylanthracene-9,10-dione
CID 130464580

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(4-methylpentyl)-8H-cyclohepta[b]naphthalene-5,11-dione?
The IUPAC name of 2,7-bis(4-methylpentyl)-8H-cyclohepta[b]naphthalene-5,11-dione (CID 134293365) is 2,7-bis(4-methylpentyl)-8H-cyclohepta[b]naphthalene-5,11-dione.
What is the SMILES notation for 2,7-bis(4-methylpentyl)-8H-cyclohepta[b]naphthalene-5,11-dione?
The canonical SMILES for 2,7-bis(4-methylpentyl)-8H-cyclohepta[b]naphthalene-5,11-dione is CC(C)CCCC1=CC2=C(C=CC1)C(=O)c1cc(CCCC(C)C)ccc1C2=O.
What is the InChIKey of 2,7-bis(4-methylpentyl)-8H-cyclohepta[b]naphthalene-5,11-dione?
The InChIKey is ZLZXNHSAGFVUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O2/c1-18(2)8-5-10-20-12-7-13-22-24(16-20)27(29)23-15-14-21(11-6-9-19(3)4)17-25(23)26(22)28/h7,13-19H,5-6,8-12H2,1-4H3.
What are the key properties of 2,7-bis(4-methylpentyl)-8H-cyclohepta[b]naphthalene-5,11-dione?
2,7-bis(4-methylpentyl)-8H-cyclohepta[b]naphthalene-5,11-dione has a molecular weight of 390.57 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(4-methylpentyl)-8H-cyclohepta[b]naphthalene-5,11-dione is sourced from PubChem (CID 134293365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).