butanoic acid;4-tert-butylnona-2,6-dien-1-ol;3-methyl-5-propylcyclohex-2-en-1-one

C27H48O4 — CID 158069672

IUPACbutanoic acid;4-tert-butylnona-2,6-dien-1-ol;3-methyl-5-propylcyclohex-2-en-1-one
SMILESCCC=CCC(C=CCO)C(C)(C)C.CCCC(=O)O.CCCC1CC(=O)C=C(C)C1
InChIInChI=1S/C13H24O.C10H16O.C4H8O2/c1-5-6-7-9-12(10-8-11-14)13(2,3)4;1-3-4-9-5-8(2)6-10(11)7-9;1-2-3-4(5)6/h6-8,10,12,14H,5,9,11H2,1-4H3;6,9H,3-5,7H2,1-2H3;2-3H2,1H3,(H,5,6)
InChIKeyFLRDLTRBMTULPJ-UHFFFAOYSA-N
MW436.68 g/mol
LogP7.14
Rot. Bonds9

About butanoic acid;4-tert-butylnona-2,6-dien-1-ol;3-methyl-5-propylcyclohex-2-en-1-one

butanoic acid;4-tert-butylnona-2,6-dien-1-ol;3-methyl-5-propylcyclohex-2-en-1-one (PubChem CID 158069672) has the molecular formula C27H48O4 and a molecular weight of 436.68 g/mol. Its IUPAC name is butanoic acid;4-tert-butylnona-2,6-dien-1-ol;3-methyl-5-propylcyclohex-2-en-1-one.

Molecular Properties

Compound Namebutanoic acid;4-tert-butylnona-2,6-dien-1-ol;3-methyl-5-propylcyclohex-2-en-1-one
PubChem CID158069672
Molecular FormulaC27H48O4
Molecular Weight436.68 g/mol
Exact Mass436.36
IUPAC Namebutanoic acid;4-tert-butylnona-2,6-dien-1-ol;3-methyl-5-propylcyclohex-2-en-1-one
SMILESCCC=CCC(C=CCO)C(C)(C)C.CCCC(=O)O.CCCC1CC(=O)C=C(C)C1
InChIInChI=1S/C13H24O.C10H16O.C4H8O2/c1-5-6-7-9-12(10-8-11-14)13(2,3)4;1-3-4-9-5-8(2)6-10(11)7-9;1-2-3-4(5)6/h6-8,10,12,14H,5,9,11H2,1-4H3;6,9H,3-5,7H2,1-2H3;2-3H2,1H3,(H,5,6)
InChIKeyFLRDLTRBMTULPJ-UHFFFAOYSA-N
XLogP7.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butanoic acid;4-tert-butylnona-2,6-dien-1-ol;3-methyl-5-propylcyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of butanoic acid;4-tert-butylnona-2,6-dien-1-ol;3-methyl-5-propylcyclohex-2-en-1-one?
The IUPAC name of butanoic acid;4-tert-butylnona-2,6-dien-1-ol;3-methyl-5-propylcyclohex-2-en-1-one (CID 158069672) is butanoic acid;4-tert-butylnona-2,6-dien-1-ol;3-methyl-5-propylcyclohex-2-en-1-one.
What is the SMILES notation for butanoic acid;4-tert-butylnona-2,6-dien-1-ol;3-methyl-5-propylcyclohex-2-en-1-one?
The canonical SMILES for butanoic acid;4-tert-butylnona-2,6-dien-1-ol;3-methyl-5-propylcyclohex-2-en-1-one is CCC=CCC(C=CCO)C(C)(C)C.CCCC(=O)O.CCCC1CC(=O)C=C(C)C1.
What is the InChIKey of butanoic acid;4-tert-butylnona-2,6-dien-1-ol;3-methyl-5-propylcyclohex-2-en-1-one?
The InChIKey is FLRDLTRBMTULPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O.C10H16O.C4H8O2/c1-5-6-7-9-12(10-8-11-14)13(2,3)4;1-3-4-9-5-8(2)6-10(11)7-9;1-2-3-4(5)6/h6-8,10,12,14H,5,9,11H2,1-4H3;6,9H,3-5,7H2,1-2H3;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;4-tert-butylnona-2,6-dien-1-ol;3-methyl-5-propylcyclohex-2-en-1-one?
butanoic acid;4-tert-butylnona-2,6-dien-1-ol;3-methyl-5-propylcyclohex-2-en-1-one has a molecular weight of 436.68 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;4-tert-butylnona-2,6-dien-1-ol;3-methyl-5-propylcyclohex-2-en-1-one is sourced from PubChem (CID 158069672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).