(3S)-3,5-dimethylhexan-2-one;ethane;2-methyldec-1-ene;(3S)-3-methyl-5-phenylpentan-2-one

C37H72O2 — CID 144970486

IUPAC(3S)-3,5-dimethylhexan-2-one;ethane;2-methyldec-1-ene;(3S)-3-methyl-5-phenylpentan-2-one
SMILESC=C(C)CCCCCCCC.CC.CC.CC.CC(=O)[C@@H](C)CC(C)C.CC(=O)[C@@H](C)CCc1ccccc1
InChIInChI=1S/C12H16O.C11H22.C8H16O.3C2H6/c1-10(11(2)13)8-9-12-6-4-3-5-7-12;1-4-5-6-7-8-9-10-11(2)3;1-6(2)5-7(3)8(4)9;3*1-2/h3-7,10H,8-9H2,1-2H3;2,4-10H2,1,3H3;6-7H,5H2,1-4H3;3*1-2H3/t10-;;7-;;;/m0.0.../s1
InChIKeyUDVLTAVESITTPD-CMAQRUIPSA-N
MW548.98 g/mol
LogP12.49
Rot. Bonds14

About (3S)-3,5-dimethylhexan-2-one;ethane;2-methyldec-1-ene;(3S)-3-methyl-5-phenylpentan-2-one

(3S)-3,5-dimethylhexan-2-one;ethane;2-methyldec-1-ene;(3S)-3-methyl-5-phenylpentan-2-one (PubChem CID 144970486) has the molecular formula C37H72O2 and a molecular weight of 548.98 g/mol. Its IUPAC name is (3S)-3,5-dimethylhexan-2-one;ethane;2-methyldec-1-ene;(3S)-3-methyl-5-phenylpentan-2-one.

Molecular Properties

Compound Name(3S)-3,5-dimethylhexan-2-one;ethane;2-methyldec-1-ene;(3S)-3-methyl-5-phenylpentan-2-one
PubChem CID144970486
Molecular FormulaC37H72O2
Molecular Weight548.98 g/mol
Exact Mass548.55
IUPAC Name(3S)-3,5-dimethylhexan-2-one;ethane;2-methyldec-1-ene;(3S)-3-methyl-5-phenylpentan-2-one
SMILESC=C(C)CCCCCCCC.CC.CC.CC.CC(=O)[C@@H](C)CC(C)C.CC(=O)[C@@H](C)CCc1ccccc1
InChIInChI=1S/C12H16O.C11H22.C8H16O.3C2H6/c1-10(11(2)13)8-9-12-6-4-3-5-7-12;1-4-5-6-7-8-9-10-11(2)3;1-6(2)5-7(3)8(4)9;3*1-2/h3-7,10H,8-9H2,1-2H3;2,4-10H2,1,3H3;6-7H,5H2,1-4H3;3*1-2H3/t10-;;7-;;;/m0.0.../s1
InChIKeyUDVLTAVESITTPD-CMAQRUIPSA-N
XLogP12.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.98
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-3,5-dimethylhexan-2-one;ethane;2-methyldec-1-ene;(3S)-3-methyl-5-phenylpentan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-methyl-1-phenylpentadecan-4-one
CID 158218990
(3S)-3-methyl-1-phenyltridecan-4-one
CID 157198847
3-methyl-6-phenylhexan-2-one
CID 59396975
2-(hexanoylamino)-4-methyl-N-(2-phenylethyl)pentanamide
CID 70967784
2-(heptanoylamino)-4-phenylbutanoic acid
CID 114916720
N-[(2S)-4-phenylbutan-2-yl]decanamide
CID 98131356
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
(4S)-4-methyl-1-phenyldecan-3-one
CID 134925721
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
heptylbenzene;3-methylbutanoic acid
CID 155109045
3-hydroxy-1-phenylnonan-4-one
CID 135039078
4-phenyl-N-propan-2-ylbutanamide;N-propan-2-yltetradecanamide
CID 160985746

Frequently Asked Questions

What is the IUPAC name of (3S)-3,5-dimethylhexan-2-one;ethane;2-methyldec-1-ene;(3S)-3-methyl-5-phenylpentan-2-one?
The IUPAC name of (3S)-3,5-dimethylhexan-2-one;ethane;2-methyldec-1-ene;(3S)-3-methyl-5-phenylpentan-2-one (CID 144970486) is (3S)-3,5-dimethylhexan-2-one;ethane;2-methyldec-1-ene;(3S)-3-methyl-5-phenylpentan-2-one.
What is the SMILES notation for (3S)-3,5-dimethylhexan-2-one;ethane;2-methyldec-1-ene;(3S)-3-methyl-5-phenylpentan-2-one?
The canonical SMILES for (3S)-3,5-dimethylhexan-2-one;ethane;2-methyldec-1-ene;(3S)-3-methyl-5-phenylpentan-2-one is C=C(C)CCCCCCCC.CC.CC.CC.CC(=O)[C@@H](C)CC(C)C.CC(=O)[C@@H](C)CCc1ccccc1.
What is the InChIKey of (3S)-3,5-dimethylhexan-2-one;ethane;2-methyldec-1-ene;(3S)-3-methyl-5-phenylpentan-2-one?
The InChIKey is UDVLTAVESITTPD-CMAQRUIPSA-N. The full InChI is InChI=1S/C12H16O.C11H22.C8H16O.3C2H6/c1-10(11(2)13)8-9-12-6-4-3-5-7-12;1-4-5-6-7-8-9-10-11(2)3;1-6(2)5-7(3)8(4)9;3*1-2/h3-7,10H,8-9H2,1-2H3;2,4-10H2,1,3H3;6-7H,5H2,1-4H3;3*1-2H3/t10-;;7-;;;/m0.0.../s1.
What are the key properties of (3S)-3,5-dimethylhexan-2-one;ethane;2-methyldec-1-ene;(3S)-3-methyl-5-phenylpentan-2-one?
(3S)-3,5-dimethylhexan-2-one;ethane;2-methyldec-1-ene;(3S)-3-methyl-5-phenylpentan-2-one has a molecular weight of 548.98 g/mol, XLogP of 12.49, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5-dimethylhexan-2-one;ethane;2-methyldec-1-ene;(3S)-3-methyl-5-phenylpentan-2-one is sourced from PubChem (CID 144970486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).