methyl (2S)-2-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]pent-4-enoate

C10H18O4 — CID 12016452

IUPACmethyl (2S)-2-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]pent-4-enoate
SMILESC=CC[C@H](C(=O)OC)[C@H](O)[C@@H](C)CO
InChIInChI=1S/C10H18O4/c1-4-5-8(10(13)14-3)9(12)7(2)6-11/h4,7-9,11-12H,1,5-6H2,2-3H3/t7-,8-,9+/m0/s1
InChIKeyPOSFNVKZQXGBQF-XHNCKOQMSA-N
MW202.25 g/mol
LogP0.34
Rot. Bonds6

About methyl (2S)-2-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]pent-4-enoate

methyl (2S)-2-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]pent-4-enoate (PubChem CID 12016452) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl (2S)-2-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]pent-4-enoate
PubChem CID12016452
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namemethyl (2S)-2-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]pent-4-enoate
SMILESC=CC[C@H](C(=O)OC)[C@H](O)[C@@H](C)CO
InChIInChI=1S/C10H18O4/c1-4-5-8(10(13)14-3)9(12)7(2)6-11/h4,7-9,11-12H,1,5-6H2,2-3H3/t7-,8-,9+/m0/s1
InChIKeyPOSFNVKZQXGBQF-XHNCKOQMSA-N
XLogP0.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 methyl (2S)-2-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]pent-4-enoate?
The IUPAC name of methyl (2S)-2-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]pent-4-enoate (CID 12016452) is methyl (2S)-2-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]pent-4-enoate?
The canonical SMILES for methyl (2S)-2-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]pent-4-enoate is C=CC[C@H](C(=O)OC)[C@H](O)[C@@H](C)CO.
What is the InChIKey of methyl (2S)-2-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]pent-4-enoate?
The InChIKey is POSFNVKZQXGBQF-XHNCKOQMSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-5-8(10(13)14-3)9(12)7(2)6-11/h4,7-9,11-12H,1,5-6H2,2-3H3/t7-,8-,9+/m0/s1.
What are the key properties of methyl (2S)-2-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]pent-4-enoate?
methyl (2S)-2-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]pent-4-enoate has a molecular weight of 202.25 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]pent-4-enoate is sourced from PubChem (CID 12016452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).