propan-2-yl (5S)-5-hydroxyhept-6-ynoate

C10H16O3 — CID 53308771

IUPACpropan-2-yl (5S)-5-hydroxyhept-6-ynoate
SMILESC#C[C@@H](O)CCCC(=O)OC(C)C
InChIInChI=1S/C10H16O3/c1-4-9(11)6-5-7-10(12)13-8(2)3/h1,8-9,11H,5-7H2,2-3H3/t9-/m1/s1
InChIKeyZZYIJYURMKKRFL-SECBINFHSA-N
MW184.23 g/mol
LogP1.10
Rot. Bonds5

About propan-2-yl (5S)-5-hydroxyhept-6-ynoate

propan-2-yl (5S)-5-hydroxyhept-6-ynoate (PubChem CID 53308771) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is propan-2-yl (5S)-5-hydroxyhept-6-ynoate.

Molecular Properties

Compound Namepropan-2-yl (5S)-5-hydroxyhept-6-ynoate
PubChem CID53308771
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namepropan-2-yl (5S)-5-hydroxyhept-6-ynoate
SMILESC#C[C@@H](O)CCCC(=O)OC(C)C
InChIInChI=1S/C10H16O3/c1-4-9(11)6-5-7-10(12)13-8(2)3/h1,8-9,11H,5-7H2,2-3H3/t9-/m1/s1
InChIKeyZZYIJYURMKKRFL-SECBINFHSA-N
XLogP1.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5S)-5-hydroxyhept-6-ynoate?
The IUPAC name of propan-2-yl (5S)-5-hydroxyhept-6-ynoate (CID 53308771) is propan-2-yl (5S)-5-hydroxyhept-6-ynoate.
What is the SMILES notation for propan-2-yl (5S)-5-hydroxyhept-6-ynoate?
The canonical SMILES for propan-2-yl (5S)-5-hydroxyhept-6-ynoate is C#C[C@@H](O)CCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl (5S)-5-hydroxyhept-6-ynoate?
The InChIKey is ZZYIJYURMKKRFL-SECBINFHSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-9(11)6-5-7-10(12)13-8(2)3/h1,8-9,11H,5-7H2,2-3H3/t9-/m1/s1.
What are the key properties of propan-2-yl (5S)-5-hydroxyhept-6-ynoate?
propan-2-yl (5S)-5-hydroxyhept-6-ynoate has a molecular weight of 184.23 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (5S)-5-hydroxyhept-6-ynoate is sourced from PubChem (CID 53308771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).