(4S,5R)-4-(bromomethyl)-5-pentyloxolan-2-one

C10H17BrO2 — CID 11402416

IUPAC(4S,5R)-4-(bromomethyl)-5-pentyloxolan-2-one
SMILESCCCCC[C@H]1OC(=O)C[C@@H]1CBr
InChIInChI=1S/C10H17BrO2/c1-2-3-4-5-9-8(7-11)6-10(12)13-9/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyLXSSCMVPEKUTGJ-RKDXNWHRSA-N
MW249.15 g/mol
LogP2.89
Rot. Bonds5

About (4S,5R)-4-(bromomethyl)-5-pentyloxolan-2-one

(4S,5R)-4-(bromomethyl)-5-pentyloxolan-2-one (PubChem CID 11402416) has the molecular formula C10H17BrO2 and a molecular weight of 249.15 g/mol. Its IUPAC name is (4S,5R)-4-(bromomethyl)-5-pentyloxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-4-(bromomethyl)-5-pentyloxolan-2-one
PubChem CID11402416
Molecular FormulaC10H17BrO2
Molecular Weight249.15 g/mol
Exact Mass248.04
IUPAC Name(4S,5R)-4-(bromomethyl)-5-pentyloxolan-2-one
SMILESCCCCC[C@H]1OC(=O)C[C@@H]1CBr
InChIInChI=1S/C10H17BrO2/c1-2-3-4-5-9-8(7-11)6-10(12)13-9/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyLXSSCMVPEKUTGJ-RKDXNWHRSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-5-heptyl-4-hydroxyoxolan-2-one
CID 102399491
(4R,5S)-4-methylsulfanyl-5-octyloxolan-2-one
CID 132551224
2-octyl-5-oxooxolane-3-carboxylic acid
CID 141157578
4-dodecyloxetan-2-one
CID 90110174
5-methyl-6-nonyloxan-2-one
CID 177459233
6-hexyl-5-methyloxan-2-one
CID 72789677
(5R,6S)-5-iodo-6-pentyloxan-2-one
CID 132521395
butane;(7R,8R)-8-hexyl-7-methyloxocane-2,5-dione
CID 170769406
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
(3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane
CID 158289159
6-methyl-2-octyl-1,3-dioxan-4-one
CID 549723
5-decyloxolan-2-one;4-methyl-5-pentyloxolan-2-one
CID 164873701

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(bromomethyl)-5-pentyloxolan-2-one?
The IUPAC name of (4S,5R)-4-(bromomethyl)-5-pentyloxolan-2-one (CID 11402416) is (4S,5R)-4-(bromomethyl)-5-pentyloxolan-2-one.
What is the SMILES notation for (4S,5R)-4-(bromomethyl)-5-pentyloxolan-2-one?
The canonical SMILES for (4S,5R)-4-(bromomethyl)-5-pentyloxolan-2-one is CCCCC[C@H]1OC(=O)C[C@@H]1CBr.
What is the InChIKey of (4S,5R)-4-(bromomethyl)-5-pentyloxolan-2-one?
The InChIKey is LXSSCMVPEKUTGJ-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H17BrO2/c1-2-3-4-5-9-8(7-11)6-10(12)13-9/h8-9H,2-7H2,1H3/t8-,9-/m1/s1.
What are the key properties of (4S,5R)-4-(bromomethyl)-5-pentyloxolan-2-one?
(4S,5R)-4-(bromomethyl)-5-pentyloxolan-2-one has a molecular weight of 249.15 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(bromomethyl)-5-pentyloxolan-2-one is sourced from PubChem (CID 11402416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).