ethyl (3S)-3-(bromomethyl)-5-methylhexanoate;methane;(4S)-4-(2-methylpropyl)oxolan-2-ol

C19H39BrO4 — CID 142907962

IUPACethyl (3S)-3-(bromomethyl)-5-methylhexanoate;methane;(4S)-4-(2-methylpropyl)oxolan-2-ol
SMILESC.CC(C)C[C@@H]1COC(O)C1.CCOC(=O)C[C@@H](CBr)CC(C)C
InChIInChI=1S/C10H19BrO2.C8H16O2.CH4/c1-4-13-10(12)6-9(7-11)5-8(2)3;1-6(2)3-7-4-8(9)10-5-7;/h8-9H,4-7H2,1-3H3;6-9H,3-5H2,1-2H3;1H4/t9-;7-,8?;/m00./s1
InChIKeyNKLOSJRSTRHQJU-BBGKWDRLSA-N
MW411.42 g/mol
LogP5.02
Rot. Bonds8

About ethyl (3S)-3-(bromomethyl)-5-methylhexanoate;methane;(4S)-4-(2-methylpropyl)oxolan-2-ol

ethyl (3S)-3-(bromomethyl)-5-methylhexanoate;methane;(4S)-4-(2-methylpropyl)oxolan-2-ol (PubChem CID 142907962) has the molecular formula C19H39BrO4 and a molecular weight of 411.42 g/mol. Its IUPAC name is ethyl (3S)-3-(bromomethyl)-5-methylhexanoate;methane;(4S)-4-(2-methylpropyl)oxolan-2-ol.

Molecular Properties

Compound Nameethyl (3S)-3-(bromomethyl)-5-methylhexanoate;methane;(4S)-4-(2-methylpropyl)oxolan-2-ol
PubChem CID142907962
Molecular FormulaC19H39BrO4
Molecular Weight411.42 g/mol
Exact Mass410.20
IUPAC Nameethyl (3S)-3-(bromomethyl)-5-methylhexanoate;methane;(4S)-4-(2-methylpropyl)oxolan-2-ol
SMILESC.CC(C)C[C@@H]1COC(O)C1.CCOC(=O)C[C@@H](CBr)CC(C)C
InChIInChI=1S/C10H19BrO2.C8H16O2.CH4/c1-4-13-10(12)6-9(7-11)5-8(2)3;1-6(2)3-7-4-8(9)10-5-7;/h8-9H,4-7H2,1-3H3;6-9H,3-5H2,1-2H3;1H4/t9-;7-,8?;/m00./s1
InChIKeyNKLOSJRSTRHQJU-BBGKWDRLSA-N
XLogP5.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.42
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(bromomethyl)-5-methylhexanoate;methane;(4S)-4-(2-methylpropyl)oxolan-2-ol?
The IUPAC name of ethyl (3S)-3-(bromomethyl)-5-methylhexanoate;methane;(4S)-4-(2-methylpropyl)oxolan-2-ol (CID 142907962) is ethyl (3S)-3-(bromomethyl)-5-methylhexanoate;methane;(4S)-4-(2-methylpropyl)oxolan-2-ol.
What is the SMILES notation for ethyl (3S)-3-(bromomethyl)-5-methylhexanoate;methane;(4S)-4-(2-methylpropyl)oxolan-2-ol?
The canonical SMILES for ethyl (3S)-3-(bromomethyl)-5-methylhexanoate;methane;(4S)-4-(2-methylpropyl)oxolan-2-ol is C.CC(C)C[C@@H]1COC(O)C1.CCOC(=O)C[C@@H](CBr)CC(C)C.
What is the InChIKey of ethyl (3S)-3-(bromomethyl)-5-methylhexanoate;methane;(4S)-4-(2-methylpropyl)oxolan-2-ol?
The InChIKey is NKLOSJRSTRHQJU-BBGKWDRLSA-N. The full InChI is InChI=1S/C10H19BrO2.C8H16O2.CH4/c1-4-13-10(12)6-9(7-11)5-8(2)3;1-6(2)3-7-4-8(9)10-5-7;/h8-9H,4-7H2,1-3H3;6-9H,3-5H2,1-2H3;1H4/t9-;7-,8?;/m00./s1.
What are the key properties of ethyl (3S)-3-(bromomethyl)-5-methylhexanoate;methane;(4S)-4-(2-methylpropyl)oxolan-2-ol?
ethyl (3S)-3-(bromomethyl)-5-methylhexanoate;methane;(4S)-4-(2-methylpropyl)oxolan-2-ol has a molecular weight of 411.42 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(bromomethyl)-5-methylhexanoate;methane;(4S)-4-(2-methylpropyl)oxolan-2-ol is sourced from PubChem (CID 142907962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).