(4S,9S)-9-methyl-4-(2-methylpropyl)undeca-1,10-diene-3,8-dione

C16H26O2 — CID 177343781

IUPAC(4S,9S)-9-methyl-4-(2-methylpropyl)undeca-1,10-diene-3,8-dione
SMILESC=CC(=O)[C@@H](CCCC(=O)[C@@H](C)C=C)CC(C)C
InChIInChI=1S/C16H26O2/c1-6-13(5)16(18)10-8-9-14(11-12(3)4)15(17)7-2/h6-7,12-14H,1-2,8-11H2,3-5H3/t13-,14-/m0/s1
InChIKeyQWUMYCXIJLNYDM-KBPBESRZSA-N
MW250.38 g/mol
LogP3.97
Rot. Bonds10

About (4S,9S)-9-methyl-4-(2-methylpropyl)undeca-1,10-diene-3,8-dione

(4S,9S)-9-methyl-4-(2-methylpropyl)undeca-1,10-diene-3,8-dione (PubChem CID 177343781) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (4S,9S)-9-methyl-4-(2-methylpropyl)undeca-1,10-diene-3,8-dione.

Molecular Properties

Compound Name(4S,9S)-9-methyl-4-(2-methylpropyl)undeca-1,10-diene-3,8-dione
PubChem CID177343781
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(4S,9S)-9-methyl-4-(2-methylpropyl)undeca-1,10-diene-3,8-dione
SMILESC=CC(=O)[C@@H](CCCC(=O)[C@@H](C)C=C)CC(C)C
InChIInChI=1S/C16H26O2/c1-6-13(5)16(18)10-8-9-14(11-12(3)4)15(17)7-2/h6-7,12-14H,1-2,8-11H2,3-5H3/t13-,14-/m0/s1
InChIKeyQWUMYCXIJLNYDM-KBPBESRZSA-N
XLogP3.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methylhexadec-1-en-4-one
CID 15633952
3,6-dimethylhept-1-en-4-one
CID 10374543
8-methylnon-1-en-4-one
CID 116659508
6-hydroxy-4-(2-hydroxyethyl)hex-1-en-3-one
CID 87518118
8-(dithiolan-3-yl)-3-methyloct-1-en-4-one
CID 142307959
2,6-dimethylheptane;2,7-dimethyloctan-3-one
CID 161345057
6-(2-methylpropoxy)-2-(2-methylpropyl)-6-oxohexanoic acid
CID 175272434
2,8-dimethyl-4,6-bis(2-methylpropyl)nonan-5-one
CID 174839184
2-methyl-3-oxopent-4-enal
CID 123435726
2,7-dimethyl-1-(methylamino)octan-3-one
CID 116586892
4-methylnon-1-en-3-one
CID 24974485
4-methylhept-1-ene-3,5-dione
CID 12712038

Frequently Asked Questions

What is the IUPAC name of (4S,9S)-9-methyl-4-(2-methylpropyl)undeca-1,10-diene-3,8-dione?
The IUPAC name of (4S,9S)-9-methyl-4-(2-methylpropyl)undeca-1,10-diene-3,8-dione (CID 177343781) is (4S,9S)-9-methyl-4-(2-methylpropyl)undeca-1,10-diene-3,8-dione.
What is the SMILES notation for (4S,9S)-9-methyl-4-(2-methylpropyl)undeca-1,10-diene-3,8-dione?
The canonical SMILES for (4S,9S)-9-methyl-4-(2-methylpropyl)undeca-1,10-diene-3,8-dione is C=CC(=O)[C@@H](CCCC(=O)[C@@H](C)C=C)CC(C)C.
What is the InChIKey of (4S,9S)-9-methyl-4-(2-methylpropyl)undeca-1,10-diene-3,8-dione?
The InChIKey is QWUMYCXIJLNYDM-KBPBESRZSA-N. The full InChI is InChI=1S/C16H26O2/c1-6-13(5)16(18)10-8-9-14(11-12(3)4)15(17)7-2/h6-7,12-14H,1-2,8-11H2,3-5H3/t13-,14-/m0/s1.
What are the key properties of (4S,9S)-9-methyl-4-(2-methylpropyl)undeca-1,10-diene-3,8-dione?
(4S,9S)-9-methyl-4-(2-methylpropyl)undeca-1,10-diene-3,8-dione has a molecular weight of 250.38 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9S)-9-methyl-4-(2-methylpropyl)undeca-1,10-diene-3,8-dione is sourced from PubChem (CID 177343781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).