(3S)-3-methoxycarbonyl-4-methylpentanoate

C8H13O4- — CID 7021601

IUPAC(3S)-3-methoxycarbonyl-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(=O)[O-])C(C)C
InChIInChI=1S/C8H14O4/c1-5(2)6(4-7(9)10)8(11)12-3/h5-6H,4H2,1-3H3,(H,9,10)/p-1/t6-/m0/s1
InChIKeyVHOGSWBAPDPWTG-LURJTMIESA-M
MW173.19 g/mol
LogP-0.43
Rot. Bonds4

About (3S)-3-methoxycarbonyl-4-methylpentanoate

(3S)-3-methoxycarbonyl-4-methylpentanoate (PubChem CID 7021601) has the molecular formula C8H13O4- and a molecular weight of 173.19 g/mol. Its IUPAC name is (3S)-3-methoxycarbonyl-4-methylpentanoate.

Molecular Properties

Compound Name(3S)-3-methoxycarbonyl-4-methylpentanoate
PubChem CID7021601
Molecular FormulaC8H13O4-
Molecular Weight173.19 g/mol
Exact Mass173.08
IUPAC Name(3S)-3-methoxycarbonyl-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(=O)[O-])C(C)C
InChIInChI=1S/C8H14O4/c1-5(2)6(4-7(9)10)8(11)12-3/h5-6H,4H2,1-3H3,(H,9,10)/p-1/t6-/m0/s1
InChIKeyVHOGSWBAPDPWTG-LURJTMIESA-M
XLogP-0.43
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-methoxycarbonyl-4-methylpentanoate
CID 7021600
methyl 2-(hydroxymethyl)-3-methylbutanoate
CID 11062523
disodium;2-(1-hydroxy-2-methoxy-2-oxoethyl)butanedioate
CID 24800401
dimethyl (Z,2S,7S)-4-amino-5-oxo-2,7-di(propan-2-yl)oct-3-enedioate
CID 135798948
methyl (2S)-5-methyl-2-propan-2-ylhexanoate
CID 118199132
5-methoxy-5-oxo-3-propan-2-ylpentanoate
CID 71332648
methyl (2S,5S)-4-oxo-5-phenyl-2-propan-2-ylhexanoate
CID 58340187
methyl 5-methyl-6-oxo-2-propan-2-ylhexanoate
CID 56978723
methyl 2-propan-2-yltetradecanoate
CID 118450856
methyl 4-hydroperoxy-4,4-dihydroxy-2-propan-2-ylbutanoate
CID 23399208
dimethyl (2S,5S,7S)-4-bromo-5-hydroxy-2,7-di(propan-2-yl)octanedioate
CID 59412362
methyl 3-methyl-2-(pyrrolidin-1-ylmethyl)butanoate
CID 117242456

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methoxycarbonyl-4-methylpentanoate?
The IUPAC name of (3S)-3-methoxycarbonyl-4-methylpentanoate (CID 7021601) is (3S)-3-methoxycarbonyl-4-methylpentanoate.
What is the SMILES notation for (3S)-3-methoxycarbonyl-4-methylpentanoate?
The canonical SMILES for (3S)-3-methoxycarbonyl-4-methylpentanoate is COC(=O)[C@@H](CC(=O)[O-])C(C)C.
What is the InChIKey of (3S)-3-methoxycarbonyl-4-methylpentanoate?
The InChIKey is VHOGSWBAPDPWTG-LURJTMIESA-M. The full InChI is InChI=1S/C8H14O4/c1-5(2)6(4-7(9)10)8(11)12-3/h5-6H,4H2,1-3H3,(H,9,10)/p-1/t6-/m0/s1.
What are the key properties of (3S)-3-methoxycarbonyl-4-methylpentanoate?
(3S)-3-methoxycarbonyl-4-methylpentanoate has a molecular weight of 173.19 g/mol, XLogP of -0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methoxycarbonyl-4-methylpentanoate is sourced from PubChem (CID 7021601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).