(2S,3S)-2-(methoxymethyl)-3-methylhex-5-enoic acid

C9H16O3 — CID 146545497

IUPAC(2S,3S)-2-(methoxymethyl)-3-methylhex-5-enoic acid
SMILESC=CC[C@H](C)[C@@H](COC)C(=O)O
InChIInChI=1S/C9H16O3/c1-4-5-7(2)8(6-12-3)9(10)11/h4,7-8H,1,5-6H2,2-3H3,(H,10,11)/t7-,8+/m0/s1
InChIKeyPFGIBAONJTVVJI-JGVFFNPUSA-N
MW172.22 g/mol
LogP1.55
Rot. Bonds6

About (2S,3S)-2-(methoxymethyl)-3-methylhex-5-enoic acid

(2S,3S)-2-(methoxymethyl)-3-methylhex-5-enoic acid (PubChem CID 146545497) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (2S,3S)-2-(methoxymethyl)-3-methylhex-5-enoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(methoxymethyl)-3-methylhex-5-enoic acid
PubChem CID146545497
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(2S,3S)-2-(methoxymethyl)-3-methylhex-5-enoic acid
SMILESC=CC[C@H](C)[C@@H](COC)C(=O)O
InChIInChI=1S/C9H16O3/c1-4-5-7(2)8(6-12-3)9(10)11/h4,7-8H,1,5-6H2,2-3H3,(H,10,11)/t7-,8+/m0/s1
InChIKeyPFGIBAONJTVVJI-JGVFFNPUSA-N
XLogP1.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(methoxymethyl)-3-methylhex-5-enoic acid?
The IUPAC name of (2S,3S)-2-(methoxymethyl)-3-methylhex-5-enoic acid (CID 146545497) is (2S,3S)-2-(methoxymethyl)-3-methylhex-5-enoic acid.
What is the SMILES notation for (2S,3S)-2-(methoxymethyl)-3-methylhex-5-enoic acid?
The canonical SMILES for (2S,3S)-2-(methoxymethyl)-3-methylhex-5-enoic acid is C=CC[C@H](C)[C@@H](COC)C(=O)O.
What is the InChIKey of (2S,3S)-2-(methoxymethyl)-3-methylhex-5-enoic acid?
The InChIKey is PFGIBAONJTVVJI-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-5-7(2)8(6-12-3)9(10)11/h4,7-8H,1,5-6H2,2-3H3,(H,10,11)/t7-,8+/m0/s1.
What are the key properties of (2S,3S)-2-(methoxymethyl)-3-methylhex-5-enoic acid?
(2S,3S)-2-(methoxymethyl)-3-methylhex-5-enoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(methoxymethyl)-3-methylhex-5-enoic acid is sourced from PubChem (CID 146545497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).