[(2S)-3-methylbutan-2-yl] octanoate

C13H26O2 — CID 118411407

IUPAC[(2S)-3-methylbutan-2-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H](C)C(C)C
InChIInChI=1S/C13H26O2/c1-5-6-7-8-9-10-13(14)15-12(4)11(2)3/h11-12H,5-10H2,1-4H3/t12-/m0/s1
InChIKeyCRADIDCHVICEBW-LBPRGKRZSA-N
MW214.35 g/mol
LogP3.93
Rot. Bonds8

About [(2S)-3-methylbutan-2-yl] octanoate

[(2S)-3-methylbutan-2-yl] octanoate (PubChem CID 118411407) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is [(2S)-3-methylbutan-2-yl] octanoate.

Molecular Properties

Compound Name[(2S)-3-methylbutan-2-yl] octanoate
PubChem CID118411407
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name[(2S)-3-methylbutan-2-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H](C)C(C)C
InChIInChI=1S/C13H26O2/c1-5-6-7-8-9-10-13(14)15-12(4)11(2)3/h11-12H,5-10H2,1-4H3/t12-/m0/s1
InChIKeyCRADIDCHVICEBW-LBPRGKRZSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutan-2-yl icosanoate
CID 58052123
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
3-methylbutan-2-yl (Z)-octadec-9-enoate
CID 58096461
1-O-dodecyl 10-O-(3-methylbutan-2-yl) decanedioate
CID 91728786
1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate
CID 91729437
1,1-dihydroxypropan-2-yl octadecanoate
CID 130277700
2,4-dimethylpentan-3-yl decanoate
CID 58052157
4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate
CID 91701849
propan-2-yl undecanoate
CID 3016538
4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate
CID 91701863
3-octanoyloxyhexan-2-yl octanoate
CID 102116204
1-hydroxyethyl hexadecanoate
CID 87454687

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methylbutan-2-yl] octanoate?
The IUPAC name of [(2S)-3-methylbutan-2-yl] octanoate (CID 118411407) is [(2S)-3-methylbutan-2-yl] octanoate.
What is the SMILES notation for [(2S)-3-methylbutan-2-yl] octanoate?
The canonical SMILES for [(2S)-3-methylbutan-2-yl] octanoate is CCCCCCCC(=O)O[C@@H](C)C(C)C.
What is the InChIKey of [(2S)-3-methylbutan-2-yl] octanoate?
The InChIKey is CRADIDCHVICEBW-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H26O2/c1-5-6-7-8-9-10-13(14)15-12(4)11(2)3/h11-12H,5-10H2,1-4H3/t12-/m0/s1.
What are the key properties of [(2S)-3-methylbutan-2-yl] octanoate?
[(2S)-3-methylbutan-2-yl] octanoate has a molecular weight of 214.35 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methylbutan-2-yl] octanoate is sourced from PubChem (CID 118411407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).