6-hydroxy-3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one

C30H42O6 — CID 157161470

IUPAC6-hydroxy-3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC=CC(C)(O)/C=C/C1=C(C)C(=O)C(O)CC1(C)C.C=CC(C)(O)C#CC1=C(C)C(=O)C(O)CC1(C)C
InChIInChI=1S/C15H22O3.C15H20O3/c2*1-6-15(5,18)8-7-11-10(2)13(17)12(16)9-14(11,3)4/h6-8,12,16,18H,1,9H2,2-5H3;6,12,16,18H,1,9H2,2-5H3/b8-7+;
InChIKeyAMKRTEKSHVANDZ-USRGLUTNSA-N
MW498.66 g/mol
LogP3.76
Rot. Bonds4

About 6-hydroxy-3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one

6-hydroxy-3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 157161470) has the molecular formula C30H42O6 and a molecular weight of 498.66 g/mol. Its IUPAC name is 6-hydroxy-3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-hydroxy-3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID157161470
Molecular FormulaC30H42O6
Molecular Weight498.66 g/mol
Exact Mass498.30
IUPAC Name6-hydroxy-3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC=CC(C)(O)/C=C/C1=C(C)C(=O)C(O)CC1(C)C.C=CC(C)(O)C#CC1=C(C)C(=O)C(O)CC1(C)C
InChIInChI=1S/C15H22O3.C15H20O3/c2*1-6-15(5,18)8-7-11-10(2)13(17)12(16)9-14(11,3)4/h6-8,12,16,18H,1,9H2,2-5H3;6,12,16,18H,1,9H2,2-5H3/b8-7+;
InChIKeyAMKRTEKSHVANDZ-USRGLUTNSA-N
XLogP3.76
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 6-hydroxy-3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one (CID 157161470) is 6-hydroxy-3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 6-hydroxy-3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 6-hydroxy-3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one is C=CC(C)(O)/C=C/C1=C(C)C(=O)C(O)CC1(C)C.C=CC(C)(O)C#CC1=C(C)C(=O)C(O)CC1(C)C.
What is the InChIKey of 6-hydroxy-3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is AMKRTEKSHVANDZ-USRGLUTNSA-N. The full InChI is InChI=1S/C15H22O3.C15H20O3/c2*1-6-15(5,18)8-7-11-10(2)13(17)12(16)9-14(11,3)4/h6-8,12,16,18H,1,9H2,2-5H3;6,12,16,18H,1,9H2,2-5H3/b8-7+;.
What are the key properties of 6-hydroxy-3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one?
6-hydroxy-3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 498.66 g/mol, XLogP of 3.76, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 157161470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).