2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]propyl]cyclohexa-2,5-diene-1,4-dione

C29H40O6 — CID 10227919

IUPAC2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]propyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(CO)CCCC1=CC(=O)C=C(CCCC2=CC(=O)C=C(CCCC(C)(C)CO)C2=O)C1=O
InChIInChI=1S/C29H40O6/c1-28(2,18-30)12-6-10-22-16-24(32)14-20(26(22)34)8-5-9-21-15-25(33)17-23(27(21)35)11-7-13-29(3,4)19-31/h14-17,30-31H,5-13,18-19H2,1-4H3
InChIKeyCMWGCYPVUBKAJV-UHFFFAOYSA-N
MW484.63 g/mol
LogP4.54
Rot. Bonds14

About 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]propyl]cyclohexa-2,5-diene-1,4-dione

2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]propyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 10227919) has the molecular formula C29H40O6 and a molecular weight of 484.63 g/mol. Its IUPAC name is 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]propyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]propyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID10227919
Molecular FormulaC29H40O6
Molecular Weight484.63 g/mol
Exact Mass484.28
IUPAC Name2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]propyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(CO)CCCC1=CC(=O)C=C(CCCC2=CC(=O)C=C(CCCC(C)(C)CO)C2=O)C1=O
InChIInChI=1S/C29H40O6/c1-28(2,18-30)12-6-10-22-16-24(32)14-20(26(22)34)8-5-9-21-15-25(33)17-23(27(21)35)11-7-13-29(3,4)19-31/h14-17,30-31H,5-13,18-19H2,1-4H3
InChIKeyCMWGCYPVUBKAJV-UHFFFAOYSA-N
XLogP4.54
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]propyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]propyl]cyclohexa-2,5-diene-1,4-dione (CID 10227919) is 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]propyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]propyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]propyl]cyclohexa-2,5-diene-1,4-dione is CC(C)(CO)CCCC1=CC(=O)C=C(CCCC2=CC(=O)C=C(CCCC(C)(C)CO)C2=O)C1=O.
What is the InChIKey of 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]propyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is CMWGCYPVUBKAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O6/c1-28(2,18-30)12-6-10-22-16-24(32)14-20(26(22)34)8-5-9-21-15-25(33)17-23(27(21)35)11-7-13-29(3,4)19-31/h14-17,30-31H,5-13,18-19H2,1-4H3.
What are the key properties of 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]propyl]cyclohexa-2,5-diene-1,4-dione?
2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]propyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 484.63 g/mol, XLogP of 4.54, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]propyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10227919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).