(3S)-2,3-dimethylnonane;methane

C12H28 — CID 159246988

IUPAC(3S)-2,3-dimethylnonane;methane
SMILESC.CCCCCC[C@H](C)C(C)C
InChIInChI=1S/C11H24.CH4/c1-5-6-7-8-9-11(4)10(2)3;/h10-11H,5-9H2,1-4H3;1H4/t11-;/m0./s1
InChIKeyKUUNRAKKXROURS-MERQFXBCSA-N
MW172.36 g/mol
LogP4.89
Rot. Bonds6

About (3S)-2,3-dimethylnonane;methane

(3S)-2,3-dimethylnonane;methane (PubChem CID 159246988) has the molecular formula C12H28 and a molecular weight of 172.36 g/mol. Its IUPAC name is (3S)-2,3-dimethylnonane;methane.

Molecular Properties

Compound Name(3S)-2,3-dimethylnonane;methane
PubChem CID159246988
Molecular FormulaC12H28
Molecular Weight172.36 g/mol
Exact Mass172.22
IUPAC Name(3S)-2,3-dimethylnonane;methane
SMILESC.CCCCCC[C@H](C)C(C)C
InChIInChI=1S/C11H24.CH4/c1-5-6-7-8-9-11(4)10(2)3;/h10-11H,5-9H2,1-4H3;1H4/t11-;/m0./s1
InChIKeyKUUNRAKKXROURS-MERQFXBCSA-N
XLogP4.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.36
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethylnonacosane
CID 71331945
2,3,14,15-tetramethylhenicosane
CID 123460288
(3R,4S)-2,3,4-trimethyltriacontane
CID 162967573
8,9-dimethylhexacosane
CID 160651612
11,12-dimethyloctacosane
CID 23345853
16,17-dimethyltritriacontane
CID 91506561
(10S,11S)-10,11-dimethylicosane
CID 14870619
11,12-dimethyltricosane
CID 173430605
alumane;2,3-dimethylheptane
CID 174508099
(3R)-2,3-dimethylheptane;ethane
CID 163241846
2,3-dimethylheptane;ethane
CID 156648444
4,5-dimethylnonadecane
CID 123321090

Frequently Asked Questions

What is the IUPAC name of (3S)-2,3-dimethylnonane;methane?
The IUPAC name of (3S)-2,3-dimethylnonane;methane (CID 159246988) is (3S)-2,3-dimethylnonane;methane.
What is the SMILES notation for (3S)-2,3-dimethylnonane;methane?
The canonical SMILES for (3S)-2,3-dimethylnonane;methane is C.CCCCCC[C@H](C)C(C)C.
What is the InChIKey of (3S)-2,3-dimethylnonane;methane?
The InChIKey is KUUNRAKKXROURS-MERQFXBCSA-N. The full InChI is InChI=1S/C11H24.CH4/c1-5-6-7-8-9-11(4)10(2)3;/h10-11H,5-9H2,1-4H3;1H4/t11-;/m0./s1.
What are the key properties of (3S)-2,3-dimethylnonane;methane?
(3S)-2,3-dimethylnonane;methane has a molecular weight of 172.36 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,3-dimethylnonane;methane is sourced from PubChem (CID 159246988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).