(3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylideneheptanoic acid

C10H16O5 — CID 139248069

IUPAC(3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylideneheptanoic acid
SMILESC=C(C(=O)O)[C@H](C(=O)OC)[C@@H](O)CCC
InChIInChI=1S/C10H16O5/c1-4-5-7(11)8(10(14)15-3)6(2)9(12)13/h7-8,11H,2,4-5H2,1,3H3,(H,12,13)/t7-,8-/m0/s1
InChIKeyLKNGHWWNKZSLDA-YUMQZZPRSA-N
MW216.23 g/mol
LogP0.58
Rot. Bonds6

About (3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylideneheptanoic acid

(3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylideneheptanoic acid (PubChem CID 139248069) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is (3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylideneheptanoic acid.

Molecular Properties

Compound Name(3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylideneheptanoic acid
PubChem CID139248069
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name(3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylideneheptanoic acid
SMILESC=C(C(=O)O)[C@H](C(=O)OC)[C@@H](O)CCC
InChIInChI=1S/C10H16O5/c1-4-5-7(11)8(10(14)15-3)6(2)9(12)13/h7-8,11H,2,4-5H2,1,3H3,(H,12,13)/t7-,8-/m0/s1
InChIKeyLKNGHWWNKZSLDA-YUMQZZPRSA-N
XLogP0.58
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylidenepentadecanoic acid
CID 139248072
dimethyl (2R)-2-[(1R)-1-hydroxydecyl]-3-methylidenebutanedioate
CID 101100238
methyl (2R,3R)-3-hydroxy-2-methylhexanoate
CID 12755434
methyl 2-hydroxypentanoate
CID 543619
methyl (2S,3R)-2-tert-butyl-3-hydroxyhexanoate
CID 131848515
dimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate
CID 12989961
methyl (2R,3R)-3-hydroxy-2-(3-methylbutyl)hexanoate
CID 11138520
4-ethoxy-3-ethoxycarbonyl-2-methylidene-4-oxobutanoic acid
CID 10489613
methyl (2S,3R)-3-prop-1-en-2-yl-2-propylhexanoate
CID 10751049
methyl 2-aminopentanoate
CID 533890
methyl (2S,3R)-3-amino-2-hydroxyhexanoate
CID 56605369
acetyl 2-acetyl-3-hydroxyhexanoate
CID 174800593

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylideneheptanoic acid?
The IUPAC name of (3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylideneheptanoic acid (CID 139248069) is (3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylideneheptanoic acid.
What is the SMILES notation for (3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylideneheptanoic acid?
The canonical SMILES for (3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylideneheptanoic acid is C=C(C(=O)O)[C@H](C(=O)OC)[C@@H](O)CCC.
What is the InChIKey of (3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylideneheptanoic acid?
The InChIKey is LKNGHWWNKZSLDA-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H16O5/c1-4-5-7(11)8(10(14)15-3)6(2)9(12)13/h7-8,11H,2,4-5H2,1,3H3,(H,12,13)/t7-,8-/m0/s1.
What are the key properties of (3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylideneheptanoic acid?
(3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylideneheptanoic acid has a molecular weight of 216.23 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylideneheptanoic acid is sourced from PubChem (CID 139248069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).