methyl (5R)-5-hydroxyundec-6-ynoate

C12H20O3 — CID 135080495

IUPACmethyl (5R)-5-hydroxyundec-6-ynoate
SMILESCCCCC#C[C@H](O)CCCC(=O)OC
InChIInChI=1S/C12H20O3/c1-3-4-5-6-8-11(13)9-7-10-12(14)15-2/h11,13H,3-5,7,9-10H2,1-2H3/t11-/m0/s1
InChIKeyMQOKUGAIHAKEQA-NSHDSACASA-N
MW212.29 g/mol
LogP1.88
Rot. Bonds6

About methyl (5R)-5-hydroxyundec-6-ynoate

methyl (5R)-5-hydroxyundec-6-ynoate (PubChem CID 135080495) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl (5R)-5-hydroxyundec-6-ynoate.

Molecular Properties

Compound Namemethyl (5R)-5-hydroxyundec-6-ynoate
PubChem CID135080495
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl (5R)-5-hydroxyundec-6-ynoate
SMILESCCCCC#C[C@H](O)CCCC(=O)OC
InChIInChI=1S/C12H20O3/c1-3-4-5-6-8-11(13)9-7-10-12(14)15-2/h11,13H,3-5,7,9-10H2,1-2H3/t11-/m0/s1
InChIKeyMQOKUGAIHAKEQA-NSHDSACASA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-hydroxyundec-6-ynoate?
The IUPAC name of methyl (5R)-5-hydroxyundec-6-ynoate (CID 135080495) is methyl (5R)-5-hydroxyundec-6-ynoate.
What is the SMILES notation for methyl (5R)-5-hydroxyundec-6-ynoate?
The canonical SMILES for methyl (5R)-5-hydroxyundec-6-ynoate is CCCCC#C[C@H](O)CCCC(=O)OC.
What is the InChIKey of methyl (5R)-5-hydroxyundec-6-ynoate?
The InChIKey is MQOKUGAIHAKEQA-NSHDSACASA-N. The full InChI is InChI=1S/C12H20O3/c1-3-4-5-6-8-11(13)9-7-10-12(14)15-2/h11,13H,3-5,7,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (5R)-5-hydroxyundec-6-ynoate?
methyl (5R)-5-hydroxyundec-6-ynoate has a molecular weight of 212.29 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-hydroxyundec-6-ynoate is sourced from PubChem (CID 135080495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).