2,6-dimethylhept-5-enal;3-hydroxycyclohex-2-en-1-one;2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydro-6H-chromen-5-one

C31H46O5 — CID 158531297

IUPAC2,6-dimethylhept-5-enal;3-hydroxycyclohex-2-en-1-one;2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydro-6H-chromen-5-one
SMILESCC(C)=CCCC(C)C=O.CC(C)=CCCC1(C)C=CC2=C(CCCC2=O)O1.O=C1C=C(O)CCC1
InChIInChI=1S/C16H22O2.C9H16O.C6H8O2/c1-12(2)6-5-10-16(3)11-9-13-14(17)7-4-8-15(13)18-16;1-8(2)5-4-6-9(3)7-10;7-5-2-1-3-6(8)4-5/h6,9,11H,4-5,7-8,10H2,1-3H3;5,7,9H,4,6H2,1-3H3;4,7H,1-3H2
InChIKeyHNKCZUXTHIBLKA-UHFFFAOYSA-N
MW498.70 g/mol
LogP7.83
Rot. Bonds7

About 2,6-dimethylhept-5-enal;3-hydroxycyclohex-2-en-1-one;2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydro-6H-chromen-5-one

2,6-dimethylhept-5-enal;3-hydroxycyclohex-2-en-1-one;2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydro-6H-chromen-5-one (PubChem CID 158531297) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is 2,6-dimethylhept-5-enal;3-hydroxycyclohex-2-en-1-one;2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydro-6H-chromen-5-one.

Molecular Properties

Compound Name2,6-dimethylhept-5-enal;3-hydroxycyclohex-2-en-1-one;2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydro-6H-chromen-5-one
PubChem CID158531297
Molecular FormulaC31H46O5
Molecular Weight498.70 g/mol
Exact Mass498.33
IUPAC Name2,6-dimethylhept-5-enal;3-hydroxycyclohex-2-en-1-one;2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydro-6H-chromen-5-one
SMILESCC(C)=CCCC(C)C=O.CC(C)=CCCC1(C)C=CC2=C(CCCC2=O)O1.O=C1C=C(O)CCC1
InChIInChI=1S/C16H22O2.C9H16O.C6H8O2/c1-12(2)6-5-10-16(3)11-9-13-14(17)7-4-8-15(13)18-16;1-8(2)5-4-6-9(3)7-10;7-5-2-1-3-6(8)4-5/h6,9,11H,4-5,7-8,10H2,1-3H3;5,7,9H,4,6H2,1-3H3;4,7H,1-3H2
InChIKeyHNKCZUXTHIBLKA-UHFFFAOYSA-N
XLogP7.83
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylhept-5-enal;3-hydroxycyclohex-2-en-1-one;2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydro-6H-chromen-5-one?
The IUPAC name of 2,6-dimethylhept-5-enal;3-hydroxycyclohex-2-en-1-one;2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydro-6H-chromen-5-one (CID 158531297) is 2,6-dimethylhept-5-enal;3-hydroxycyclohex-2-en-1-one;2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydro-6H-chromen-5-one.
What is the SMILES notation for 2,6-dimethylhept-5-enal;3-hydroxycyclohex-2-en-1-one;2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydro-6H-chromen-5-one?
The canonical SMILES for 2,6-dimethylhept-5-enal;3-hydroxycyclohex-2-en-1-one;2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydro-6H-chromen-5-one is CC(C)=CCCC(C)C=O.CC(C)=CCCC1(C)C=CC2=C(CCCC2=O)O1.O=C1C=C(O)CCC1.
What is the InChIKey of 2,6-dimethylhept-5-enal;3-hydroxycyclohex-2-en-1-one;2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydro-6H-chromen-5-one?
The InChIKey is HNKCZUXTHIBLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2.C9H16O.C6H8O2/c1-12(2)6-5-10-16(3)11-9-13-14(17)7-4-8-15(13)18-16;1-8(2)5-4-6-9(3)7-10;7-5-2-1-3-6(8)4-5/h6,9,11H,4-5,7-8,10H2,1-3H3;5,7,9H,4,6H2,1-3H3;4,7H,1-3H2.
What are the key properties of 2,6-dimethylhept-5-enal;3-hydroxycyclohex-2-en-1-one;2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydro-6H-chromen-5-one?
2,6-dimethylhept-5-enal;3-hydroxycyclohex-2-en-1-one;2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydro-6H-chromen-5-one has a molecular weight of 498.70 g/mol, XLogP of 7.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylhept-5-enal;3-hydroxycyclohex-2-en-1-one;2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydro-6H-chromen-5-one is sourced from PubChem (CID 158531297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).