benzene;(3S,5R)-3-(dimethylamino)-5,8-dimethylnon-8-en-2-one;ethane

C21H37NO — CID 142943676

IUPACbenzene;(3S,5R)-3-(dimethylamino)-5,8-dimethylnon-8-en-2-one;ethane
SMILESC=C(C)CC[C@@H](C)C[C@@H](C(C)=O)N(C)C.CC.c1ccccc1
InChIInChI=1S/C13H25NO.C6H6.C2H6/c1-10(2)7-8-11(3)9-13(12(4)15)14(5)6;1-2-4-6-5-3-1;1-2/h11,13H,1,7-9H2,2-6H3;1-6H;1-2H3/t11-,13+;;/m1../s1
InChIKeyFIHPTUYPNYRZES-FZIZHOOBSA-N
MW319.53 g/mol
LogP5.60
Rot. Bonds7

About benzene;(3S,5R)-3-(dimethylamino)-5,8-dimethylnon-8-en-2-one;ethane

benzene;(3S,5R)-3-(dimethylamino)-5,8-dimethylnon-8-en-2-one;ethane (PubChem CID 142943676) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is benzene;(3S,5R)-3-(dimethylamino)-5,8-dimethylnon-8-en-2-one;ethane.

Molecular Properties

Compound Namebenzene;(3S,5R)-3-(dimethylamino)-5,8-dimethylnon-8-en-2-one;ethane
PubChem CID142943676
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC Namebenzene;(3S,5R)-3-(dimethylamino)-5,8-dimethylnon-8-en-2-one;ethane
SMILESC=C(C)CC[C@@H](C)C[C@@H](C(C)=O)N(C)C.CC.c1ccccc1
InChIInChI=1S/C13H25NO.C6H6.C2H6/c1-10(2)7-8-11(3)9-13(12(4)15)14(5)6;1-2-4-6-5-3-1;1-2/h11,13H,1,7-9H2,2-6H3;1-6H;1-2H3/t11-,13+;;/m1../s1
InChIKeyFIHPTUYPNYRZES-FZIZHOOBSA-N
XLogP5.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.53
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzene;(3S,5R)-3-(dimethylamino)-5,8-dimethylnon-8-en-2-one;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,7-dimethyloct-7-en-2-ylphosphane
CID 123656905
(3S,5R)-3-(dimethylamino)-8-hydroxy-5,8-dimethyl-9-phenylnonan-2-one
CID 142943679
3,6-dimethylhept-6-enoic acid
CID 114477602
(2S)-2,5-dimethylhex-5-enoic acid
CID 94864508
(4S)-4-(dimethylamino)-5-oxohexanamide
CID 59048247
(3R)-3-(dimethylamino)-4-hydroxybutan-2-one
CID 59048229
(3S)-3-(dimethylamino)-4-hydroxybutan-2-one
CID 59048256
1-(3,6-dimethylhept-6-enyl)-2-methylbenzene
CID 176975448
2-methylprop-2-enylcyclohexane;2,5,7-trimethyloct-1-ene
CID 123240548
N,N,2,5-tetramethylhex-1-en-3-amine
CID 135213995
2-(dimethylamino)-4-methylpent-4-enamide
CID 13149597
(2S)-2,6-dimethylhept-6-enoic acid
CID 57381237

Frequently Asked Questions

What is the IUPAC name of benzene;(3S,5R)-3-(dimethylamino)-5,8-dimethylnon-8-en-2-one;ethane?
The IUPAC name of benzene;(3S,5R)-3-(dimethylamino)-5,8-dimethylnon-8-en-2-one;ethane (CID 142943676) is benzene;(3S,5R)-3-(dimethylamino)-5,8-dimethylnon-8-en-2-one;ethane.
What is the SMILES notation for benzene;(3S,5R)-3-(dimethylamino)-5,8-dimethylnon-8-en-2-one;ethane?
The canonical SMILES for benzene;(3S,5R)-3-(dimethylamino)-5,8-dimethylnon-8-en-2-one;ethane is C=C(C)CC[C@@H](C)C[C@@H](C(C)=O)N(C)C.CC.c1ccccc1.
What is the InChIKey of benzene;(3S,5R)-3-(dimethylamino)-5,8-dimethylnon-8-en-2-one;ethane?
The InChIKey is FIHPTUYPNYRZES-FZIZHOOBSA-N. The full InChI is InChI=1S/C13H25NO.C6H6.C2H6/c1-10(2)7-8-11(3)9-13(12(4)15)14(5)6;1-2-4-6-5-3-1;1-2/h11,13H,1,7-9H2,2-6H3;1-6H;1-2H3/t11-,13+;;/m1../s1.
What are the key properties of benzene;(3S,5R)-3-(dimethylamino)-5,8-dimethylnon-8-en-2-one;ethane?
benzene;(3S,5R)-3-(dimethylamino)-5,8-dimethylnon-8-en-2-one;ethane has a molecular weight of 319.53 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;(3S,5R)-3-(dimethylamino)-5,8-dimethylnon-8-en-2-one;ethane is sourced from PubChem (CID 142943676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).