methyl (3S,4R,5R)-3-chloro-4-ethenyl-5-octyl-2-oxooxolane-3-carboxylate

C16H25ClO4 — CID 10990735

IUPACmethyl (3S,4R,5R)-3-chloro-4-ethenyl-5-octyl-2-oxooxolane-3-carboxylate
SMILESC=C[C@@H]1[C@@H](CCCCCCCC)OC(=O)[C@@]1(Cl)C(=O)OC
InChIInChI=1S/C16H25ClO4/c1-4-6-7-8-9-10-11-13-12(5-2)16(17,14(18)20-3)15(19)21-13/h5,12-13H,2,4,6-11H2,1,3H3/t12-,13-,16+/m1/s1
InChIKeyMEWPUGVJTAKUEA-IOASZLSFSA-N
MW316.83 g/mol
LogP3.62
Rot. Bonds9

About methyl (3S,4R,5R)-3-chloro-4-ethenyl-5-octyl-2-oxooxolane-3-carboxylate

methyl (3S,4R,5R)-3-chloro-4-ethenyl-5-octyl-2-oxooxolane-3-carboxylate (PubChem CID 10990735) has the molecular formula C16H25ClO4 and a molecular weight of 316.83 g/mol. Its IUPAC name is methyl (3S,4R,5R)-3-chloro-4-ethenyl-5-octyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R,5R)-3-chloro-4-ethenyl-5-octyl-2-oxooxolane-3-carboxylate
PubChem CID10990735
Molecular FormulaC16H25ClO4
Molecular Weight316.83 g/mol
Exact Mass316.14
IUPAC Namemethyl (3S,4R,5R)-3-chloro-4-ethenyl-5-octyl-2-oxooxolane-3-carboxylate
SMILESC=C[C@@H]1[C@@H](CCCCCCCC)OC(=O)[C@@]1(Cl)C(=O)OC
InChIInChI=1S/C16H25ClO4/c1-4-6-7-8-9-10-11-13-12(5-2)16(17,14(18)20-3)15(19)21-13/h5,12-13H,2,4,6-11H2,1,3H3/t12-,13-,16+/m1/s1
InChIKeyMEWPUGVJTAKUEA-IOASZLSFSA-N
XLogP3.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3S,4R,5R)-3-chloro-4-ethenyl-5-octyl-2-oxooxolane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-hexyl-4-methylidene-5-oxo-N-prop-2-enyloxolane-3-carboxamide
CID 89207420
methyl 6-butyl-3-methyl-2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate
CID 70621568
3-tetradecanoyl-4-tridecyloxetan-2-one
CID 146344704
methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393
4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid
CID 4248455
methyl (2R,3R)-3-octyloxirane-2-carboxylate
CID 134894079
(2R,3S)-4-methylidene-5-oxo-2-pentyloxolane-3-carboxylic acid
CID 10954857
methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate
CID 158480835
methyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate
CID 10883125
10-(3-pentyloxiran-2-yl)decyl prop-2-enoate
CID 141175333
methyl (E)-3-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate
CID 101237655
trimethyl 5-hexyl-4-oxocyclopentane-1,1,3-tricarboxylate
CID 21156111

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,5R)-3-chloro-4-ethenyl-5-octyl-2-oxooxolane-3-carboxylate?
The IUPAC name of methyl (3S,4R,5R)-3-chloro-4-ethenyl-5-octyl-2-oxooxolane-3-carboxylate (CID 10990735) is methyl (3S,4R,5R)-3-chloro-4-ethenyl-5-octyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl (3S,4R,5R)-3-chloro-4-ethenyl-5-octyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for methyl (3S,4R,5R)-3-chloro-4-ethenyl-5-octyl-2-oxooxolane-3-carboxylate is C=C[C@@H]1[C@@H](CCCCCCCC)OC(=O)[C@@]1(Cl)C(=O)OC.
What is the InChIKey of methyl (3S,4R,5R)-3-chloro-4-ethenyl-5-octyl-2-oxooxolane-3-carboxylate?
The InChIKey is MEWPUGVJTAKUEA-IOASZLSFSA-N. The full InChI is InChI=1S/C16H25ClO4/c1-4-6-7-8-9-10-11-13-12(5-2)16(17,14(18)20-3)15(19)21-13/h5,12-13H,2,4,6-11H2,1,3H3/t12-,13-,16+/m1/s1.
What are the key properties of methyl (3S,4R,5R)-3-chloro-4-ethenyl-5-octyl-2-oxooxolane-3-carboxylate?
methyl (3S,4R,5R)-3-chloro-4-ethenyl-5-octyl-2-oxooxolane-3-carboxylate has a molecular weight of 316.83 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R,5R)-3-chloro-4-ethenyl-5-octyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 10990735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).