4-hydroxy-8-methyl-5-(3-methylbut-2-enyl)nona-3,7-dien-2-one

C15H24O2 — CID 85186335

IUPAC4-hydroxy-8-methyl-5-(3-methylbut-2-enyl)nona-3,7-dien-2-one
SMILESCC(=O)C=C(O)C(CC=C(C)C)CC=C(C)C
InChIInChI=1S/C15H24O2/c1-11(2)6-8-14(9-7-12(3)4)15(17)10-13(5)16/h6-7,10,14,17H,8-9H2,1-5H3
InChIKeyTVNMOCBBNOUQNC-UHFFFAOYSA-N
MW236.35 g/mol
LogP4.35
Rot. Bonds6

About 4-hydroxy-8-methyl-5-(3-methylbut-2-enyl)nona-3,7-dien-2-one

4-hydroxy-8-methyl-5-(3-methylbut-2-enyl)nona-3,7-dien-2-one (PubChem CID 85186335) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 4-hydroxy-8-methyl-5-(3-methylbut-2-enyl)nona-3,7-dien-2-one.

Molecular Properties

Compound Name4-hydroxy-8-methyl-5-(3-methylbut-2-enyl)nona-3,7-dien-2-one
PubChem CID85186335
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name4-hydroxy-8-methyl-5-(3-methylbut-2-enyl)nona-3,7-dien-2-one
SMILESCC(=O)C=C(O)C(CC=C(C)C)CC=C(C)C
InChIInChI=1S/C15H24O2/c1-11(2)6-8-14(9-7-12(3)4)15(17)10-13(5)16/h6-7,10,14,17H,8-9H2,1-5H3
InChIKeyTVNMOCBBNOUQNC-UHFFFAOYSA-N
XLogP4.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-8-methyl-5-(3-methylbut-2-enyl)nona-3,7-dien-2-one?
The IUPAC name of 4-hydroxy-8-methyl-5-(3-methylbut-2-enyl)nona-3,7-dien-2-one (CID 85186335) is 4-hydroxy-8-methyl-5-(3-methylbut-2-enyl)nona-3,7-dien-2-one.
What is the SMILES notation for 4-hydroxy-8-methyl-5-(3-methylbut-2-enyl)nona-3,7-dien-2-one?
The canonical SMILES for 4-hydroxy-8-methyl-5-(3-methylbut-2-enyl)nona-3,7-dien-2-one is CC(=O)C=C(O)C(CC=C(C)C)CC=C(C)C.
What is the InChIKey of 4-hydroxy-8-methyl-5-(3-methylbut-2-enyl)nona-3,7-dien-2-one?
The InChIKey is TVNMOCBBNOUQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-11(2)6-8-14(9-7-12(3)4)15(17)10-13(5)16/h6-7,10,14,17H,8-9H2,1-5H3.
What are the key properties of 4-hydroxy-8-methyl-5-(3-methylbut-2-enyl)nona-3,7-dien-2-one?
4-hydroxy-8-methyl-5-(3-methylbut-2-enyl)nona-3,7-dien-2-one has a molecular weight of 236.35 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-8-methyl-5-(3-methylbut-2-enyl)nona-3,7-dien-2-one is sourced from PubChem (CID 85186335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).