(4S,5R)-4-pentyl-5-prop-2-enyloxolan-2-one

C12H20O2 — CID 11019794

IUPAC(4S,5R)-4-pentyl-5-prop-2-enyloxolan-2-one
SMILESC=CC[C@H]1OC(=O)C[C@@H]1CCCCC
InChIInChI=1S/C12H20O2/c1-3-5-6-8-10-9-12(13)14-11(10)7-4-2/h4,10-11H,2-3,5-9H2,1H3/t10-,11+/m0/s1
InChIKeyYEHOEMVVKVOJLQ-WDEREUQCSA-N
MW196.29 g/mol
LogP3.07
Rot. Bonds6

About (4S,5R)-4-pentyl-5-prop-2-enyloxolan-2-one

(4S,5R)-4-pentyl-5-prop-2-enyloxolan-2-one (PubChem CID 11019794) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (4S,5R)-4-pentyl-5-prop-2-enyloxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-4-pentyl-5-prop-2-enyloxolan-2-one
PubChem CID11019794
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(4S,5R)-4-pentyl-5-prop-2-enyloxolan-2-one
SMILESC=CC[C@H]1OC(=O)C[C@@H]1CCCCC
InChIInChI=1S/C12H20O2/c1-3-5-6-8-10-9-12(13)14-11(10)7-4-2/h4,10-11H,2-3,5-9H2,1H3/t10-,11+/m0/s1
InChIKeyYEHOEMVVKVOJLQ-WDEREUQCSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-pentyl-5-prop-2-enyloxolan-2-one?
The IUPAC name of (4S,5R)-4-pentyl-5-prop-2-enyloxolan-2-one (CID 11019794) is (4S,5R)-4-pentyl-5-prop-2-enyloxolan-2-one.
What is the SMILES notation for (4S,5R)-4-pentyl-5-prop-2-enyloxolan-2-one?
The canonical SMILES for (4S,5R)-4-pentyl-5-prop-2-enyloxolan-2-one is C=CC[C@H]1OC(=O)C[C@@H]1CCCCC.
What is the InChIKey of (4S,5R)-4-pentyl-5-prop-2-enyloxolan-2-one?
The InChIKey is YEHOEMVVKVOJLQ-WDEREUQCSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-5-6-8-10-9-12(13)14-11(10)7-4-2/h4,10-11H,2-3,5-9H2,1H3/t10-,11+/m0/s1.
What are the key properties of (4S,5R)-4-pentyl-5-prop-2-enyloxolan-2-one?
(4S,5R)-4-pentyl-5-prop-2-enyloxolan-2-one has a molecular weight of 196.29 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-pentyl-5-prop-2-enyloxolan-2-one is sourced from PubChem (CID 11019794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).