[(3S)-2-methyl-4-methylideneoctan-3-yl] acetate

C12H22O2 — CID 135054062

IUPAC[(3S)-2-methyl-4-methylideneoctan-3-yl] acetate
SMILESC=C(CCCC)[C@@H](OC(C)=O)C(C)C
InChIInChI=1S/C12H22O2/c1-6-7-8-10(4)12(9(2)3)14-11(5)13/h9,12H,4,6-8H2,1-3,5H3/t12-/m0/s1
InChIKeyCZXUKGUIYFHLRH-LBPRGKRZSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds6

About [(3S)-2-methyl-4-methylideneoctan-3-yl] acetate

[(3S)-2-methyl-4-methylideneoctan-3-yl] acetate (PubChem CID 135054062) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is [(3S)-2-methyl-4-methylideneoctan-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-2-methyl-4-methylideneoctan-3-yl] acetate
PubChem CID135054062
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name[(3S)-2-methyl-4-methylideneoctan-3-yl] acetate
SMILESC=C(CCCC)[C@@H](OC(C)=O)C(C)C
InChIInChI=1S/C12H22O2/c1-6-7-8-10(4)12(9(2)3)14-11(5)13/h9,12H,4,6-8H2,1-3,5H3/t12-/m0/s1
InChIKeyCZXUKGUIYFHLRH-LBPRGKRZSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-oxoundecan-2-yl acetate
CID 12807123
[(3R)-4-ethenylideneoctan-3-yl] acetate
CID 101219632
hexan-2-yl acetate;methane
CID 159910641
[(2S)-3-oxopentadecan-2-yl] acetate
CID 101242684
[(7S)-3-oxotridecan-7-yl] acetate
CID 100989517
1-methoxypropan-2-yl acetate;pentanoic acid
CID 175986355
4-methyl-5-methylidenenonane
CID 123995801
1-acetyloxyethyl hexadecanoate
CID 165389523
pentacosan-2-yl acetate
CID 173416941
3-methylheptan-2-yl acetate
CID 91461140
pentan-1-ol;propan-2-yl acetate
CID 88770459
[(3R)-4-ethenylideneoct-1-yn-3-yl] acetate
CID 11194859

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-methyl-4-methylideneoctan-3-yl] acetate?
The IUPAC name of [(3S)-2-methyl-4-methylideneoctan-3-yl] acetate (CID 135054062) is [(3S)-2-methyl-4-methylideneoctan-3-yl] acetate.
What is the SMILES notation for [(3S)-2-methyl-4-methylideneoctan-3-yl] acetate?
The canonical SMILES for [(3S)-2-methyl-4-methylideneoctan-3-yl] acetate is C=C(CCCC)[C@@H](OC(C)=O)C(C)C.
What is the InChIKey of [(3S)-2-methyl-4-methylideneoctan-3-yl] acetate?
The InChIKey is CZXUKGUIYFHLRH-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-7-8-10(4)12(9(2)3)14-11(5)13/h9,12H,4,6-8H2,1-3,5H3/t12-/m0/s1.
What are the key properties of [(3S)-2-methyl-4-methylideneoctan-3-yl] acetate?
[(3S)-2-methyl-4-methylideneoctan-3-yl] acetate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-methyl-4-methylideneoctan-3-yl] acetate is sourced from PubChem (CID 135054062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).