9-methyl-12-propan-2-ylhexadeca-8,10-diene-2,6,15-trione

C20H32O3 — CID 87809703

IUPAC9-methyl-12-propan-2-ylhexadeca-8,10-diene-2,6,15-trione
SMILESCC(=O)CCCC(=O)CC=C(C)C=CC(CCC(C)=O)C(C)C
InChIInChI=1S/C20H32O3/c1-15(2)19(13-11-18(5)22)12-9-16(3)10-14-20(23)8-6-7-17(4)21/h9-10,12,15,19H,6-8,11,13-14H2,1-5H3
InChIKeyHVPPONJWZFYBTQ-UHFFFAOYSA-N
MW320.47 g/mol
LogP4.85
Rot. Bonds12

About 9-methyl-12-propan-2-ylhexadeca-8,10-diene-2,6,15-trione

9-methyl-12-propan-2-ylhexadeca-8,10-diene-2,6,15-trione (PubChem CID 87809703) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 9-methyl-12-propan-2-ylhexadeca-8,10-diene-2,6,15-trione.

Molecular Properties

Compound Name9-methyl-12-propan-2-ylhexadeca-8,10-diene-2,6,15-trione
PubChem CID87809703
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name9-methyl-12-propan-2-ylhexadeca-8,10-diene-2,6,15-trione
SMILESCC(=O)CCCC(=O)CC=C(C)C=CC(CCC(C)=O)C(C)C
InChIInChI=1S/C20H32O3/c1-15(2)19(13-11-18(5)22)12-9-16(3)10-14-20(23)8-6-7-17(4)21/h9-10,12,15,19H,6-8,11,13-14H2,1-5H3
InChIKeyHVPPONJWZFYBTQ-UHFFFAOYSA-N
XLogP4.85
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z,5R)-5-propan-2-yloct-6-en-2-one
CID 166881675
8-hydroxy-5-propan-2-ylnon-6-en-2-one
CID 54079957
nonadecane-2,6,10,14,18-pentone
CID 539058
tricosane-2,6,10,14,18,22-hexone
CID 537144
14-methylpentadecane-2,8-dione
CID 159096890
2,6-dimethylheptan-4-one;5-methylhexan-2-one
CID 88697321
dec-9-ene-2,7-dione
CID 12569346
18-methylnonadecan-2-one
CID 90921447
8-methylnonan-2-one
CID 528744
(2S,5E,9E)-5,9-dimethyl-13-oxo-2-propan-2-yltetradeca-5,9-dienal
CID 101253744
8-methylnon-1-en-4-one
CID 116659508
(5S,6E,8R,10R,11E)-8,10,15-trihydroxy-8,12-dimethyl-5-propan-2-ylpentadeca-6,11-dien-2-one
CID 135390797

Frequently Asked Questions

What is the IUPAC name of 9-methyl-12-propan-2-ylhexadeca-8,10-diene-2,6,15-trione?
The IUPAC name of 9-methyl-12-propan-2-ylhexadeca-8,10-diene-2,6,15-trione (CID 87809703) is 9-methyl-12-propan-2-ylhexadeca-8,10-diene-2,6,15-trione.
What is the SMILES notation for 9-methyl-12-propan-2-ylhexadeca-8,10-diene-2,6,15-trione?
The canonical SMILES for 9-methyl-12-propan-2-ylhexadeca-8,10-diene-2,6,15-trione is CC(=O)CCCC(=O)CC=C(C)C=CC(CCC(C)=O)C(C)C.
What is the InChIKey of 9-methyl-12-propan-2-ylhexadeca-8,10-diene-2,6,15-trione?
The InChIKey is HVPPONJWZFYBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-15(2)19(13-11-18(5)22)12-9-16(3)10-14-20(23)8-6-7-17(4)21/h9-10,12,15,19H,6-8,11,13-14H2,1-5H3.
What are the key properties of 9-methyl-12-propan-2-ylhexadeca-8,10-diene-2,6,15-trione?
9-methyl-12-propan-2-ylhexadeca-8,10-diene-2,6,15-trione has a molecular weight of 320.47 g/mol, XLogP of 4.85, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-12-propan-2-ylhexadeca-8,10-diene-2,6,15-trione is sourced from PubChem (CID 87809703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).