1,2-dihydroxyhexan-3-yl 2-methylprop-2-enoate

C10H18O4 — CID 19940264

IUPAC1,2-dihydroxyhexan-3-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)C(O)CO
InChIInChI=1S/C10H18O4/c1-4-5-9(8(12)6-11)14-10(13)7(2)3/h8-9,11-12H,2,4-6H2,1,3H3
InChIKeyHVUISGHVYUBAHS-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.63
Rot. Bonds6

About 1,2-dihydroxyhexan-3-yl 2-methylprop-2-enoate

1,2-dihydroxyhexan-3-yl 2-methylprop-2-enoate (PubChem CID 19940264) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1,2-dihydroxyhexan-3-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,2-dihydroxyhexan-3-yl 2-methylprop-2-enoate
PubChem CID19940264
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name1,2-dihydroxyhexan-3-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)C(O)CO
InChIInChI=1S/C10H18O4/c1-4-5-9(8(12)6-11)14-10(13)7(2)3/h8-9,11-12H,2,4-6H2,1,3H3
InChIKeyHVUISGHVYUBAHS-UHFFFAOYSA-N
XLogP0.63
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 ≤ 50.63
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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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxyhexan-3-yl 2-methylprop-2-enoate?
The IUPAC name of 1,2-dihydroxyhexan-3-yl 2-methylprop-2-enoate (CID 19940264) is 1,2-dihydroxyhexan-3-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1,2-dihydroxyhexan-3-yl 2-methylprop-2-enoate?
The canonical SMILES for 1,2-dihydroxyhexan-3-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCC)C(O)CO.
What is the InChIKey of 1,2-dihydroxyhexan-3-yl 2-methylprop-2-enoate?
The InChIKey is HVUISGHVYUBAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-5-9(8(12)6-11)14-10(13)7(2)3/h8-9,11-12H,2,4-6H2,1,3H3.
What are the key properties of 1,2-dihydroxyhexan-3-yl 2-methylprop-2-enoate?
1,2-dihydroxyhexan-3-yl 2-methylprop-2-enoate has a molecular weight of 202.25 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxyhexan-3-yl 2-methylprop-2-enoate is sourced from PubChem (CID 19940264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).